+++ /dev/null
- CLUSTER
- Cluster analysis of UNRES simulation results
- ---------------------------------------------
-
-TABLE OF CONTENTS
------------------
-
-1. License terms
-
-2. References
-
-3. Functions of the program
-
-4. Installation
-
-5. Running the program
-
-6. Input and output files
- 6.1. Summary of files
- 6.2. The main input file
- 6.2.1. Title
- 6.2.2. General data
- 6.2.3. Energy-term weights and parameter files
- 6.2.4 Molecule data
- 6.2.4.1. Sequence information
- 6.2.4.2. Dihedral angle restraint information
- 6.2.4.3. Disulfide-bridge data
- 6.2.5. Reference structure
- 6.3. Main output file (out)
- 6.4. Output coordinate files
- 6.4.1. The internal coordinate (int) files
- 6.4.2. The Cartesian coordinate (x) files
- 6.4.3. The PDB files
- 6.4.3.1. CLUST-UNRES runs
- 6.4.3.2. CLUST-WHAM runs
- 6.4.3.2.1. Conformation family files
- 6.4.3.2.2. Average-structure file
- 6.5. The conformation-distance file
- 6.6. The clustering-tree PicTeX file
-
-7. Support
-
-1. LICENSE TERMS
-----------------
-
-* This software is provided free of charge to academic users, subject to the
- condition that no part of it be sold or used otherwise for commercial
- purposes, including, but not limited to its incorporation into commercial
- software packages, without written consent from the authors. For permission
- contact Prof. H. A. Scheraga, Cornell University.
-
-* This software package is provided on an "as is" basis. We in no way warrant
- either this software or results it may produce.
-
-* Reports or publications using this software package must contain an
- acknowledgment to the authors and the NIH Resource in the form commonly
-used
- in academic research.
-
-2. REFERENCES
--------------
-
-The program incorporates the hierarchical-clustering subroutine, hc.f written
-by G. Murtagh (refs 1 and 2). The subroutine contains seven methods of
-hierarchical clustering.
-
-[1] F. Murtagh. Multidimensional clustering algorithms; Physica-Verlag:
- Vienna, Austria, 1985.
-[2] F. Murtagh, A. Heck. MultiVariate data analysis; Kluwer Academic:
- Dordrecht, Holland, 1987.
-[3] A. Liwo, M. Khalili, C. Czaplewski, S. Kalinowski, S. Oldziej, K. Wachucik,
- H.A. Scheraga.
- Modification and optimization of the united-residue (UNRES) potential
- energy function for canonical simulations. I. Temperature dependence of the
- effective energy function and tests of the optimization method with single
- training proteins. J. Phys. Chem. B, 2007, 111, 260-285.
-[4] S. Oldziej, A. Liwo, C. Czaplewski, J. Pillardy, H.A. Scheraga.
- Optimization of the UNRES force field by hierarchical design of the
- potential-energy landscape. 2. Off-lattice tests of the method with single
- proteins. J. Phys. Chem. B., 2004, 108, 16934-16949.
-
-3. FUNCTIONS OF THE PROGRAM
----------------------------
-
-The program runs cluster analysis of UNRES simulation results. There are two
-versions of the program depending on the origin of input conformation:
-
-1) CLUST-UNRES: performs cluster analysis of conformations that are obtained
- directly from UNRES runs (CSA, MCM, MD, (M)REMD, multiple-conformation
- energy minimization). The source code and other important files are
- deposited in CLUST-UNRES subdirectory
-
- The source code of this version is deposited in clust-unres/src
-
-2) CLUST-WHAM: performs cluster analysis of conformations obtained in UNRES
- MREMD simulations and then processed with WHAM (weighted histogram analysis
- method). This enables the user to obtain clusters as conformational
- ensembles at a given temperature and to compute their probabilities
- (section 2.5 of ref 3). This version is deposited in the CLUST-WHAM
- subdirectory. This version has single- and multichain variants, whose
- source codes are deposited in the following subdirectories:
-
- a) clust-wham/src single-chain proteins
-
- b) clust-wham/src-M oligomeric proteins
-
-The version developed for oligomeric proteins treats whole system as a single
-chain with dummy residues inserted. It also works for single chains but is
-not fully checked and it is recommended to use single-chain version for
-single-chain proteins.
-
-4. INSTALLATION
----------------
-
-Customize Makefile to your system. See section 7 of the description of UNRES
-for compiler flags that are used to created executables for a particular
-force field. There are already several Makefiles prepared for various
-systems and force fields.
-
-Run make in the appropriate source directory version. CLUST-UNRES runs
-only in single-processor mode an CLUST-WHAM runs in both serial and parallel
-mode [only conformation-distance (rmsd) calculations are parallelized].
-The parallel version uses MPI.
-
-5. RUNNING THE PROGRAM
-----------------------
-
-The program requires a parallel system to run. Depending on system,
-either the wham.csh C-shell script (in WHAM/bin directory) can be started
-using mpirun or the binary in the C-shell script must be executed through
-mpirun. See the wham.csh C-shell script and section 6 for the files
-processed by the program.
-
-6. INPUT AND OUTPUT FILES
--------------------------
-
-6.1. SUMMARY OF THE FILES
--------------------------
-
-The C-shell script wham.csh is used to run the program (see the
-bin/WHAM directory). The data files that the script needs are mostly the same as
-for UNRES (see section 6 of UNRES description). In addition, the environmental
-variable CONTFUN specifies the method to assess whether two side chains
-are at contact; if EONTFUN=GB, the criterion defined by eq 8 of ref 4 is
-used to assess whether two side chains are at contact. Also, the parameter
-files from the C-shell scripts are overridden if the data from Hamiltonian
-MREMD are processed; if so, the parameter files are defined in the main
-input file.
-
-The main input file must have inp extension. If it is INPUT.inp, the output
-files are as follows:
-
-Coordinate input file COORD.ext, where ext denotes file extension in one of the
-following formats:
-
-INT (extension int; UNRES angles theta, gamma, alpha, and beta),
-X (extension x; UNRES Cartesian coordinate format; from MD),
-PDB (extension pdb; Protein Data Bank format; fro MD),
-CX (extension cx; xdrf format; from WHAM).
-
-INPUT_clust.out (single-processor mode) or INPUT_clust.out_xxx (parallel mode) -
- output file(s) (INPUT.out_000 is the main output file for parallel mode).
-
-COORD_clust.int: leading (lowest-energy) members of the families
- in internal-coordinate format.
-COORD_clust.x: leading members of the families in UNRES Cartesian coordinate
- format.
-COORD_xxxx.pdb or COORD_xxxx_yyy.pdb (CLUST-UNRES): PDB file of member yyy
- of family xxxx; yyy is omitted if the family contains only one member
- within a given energy cut-off.
-COORD_TxxxK_yyyy.pdb: concatenated conformations in PDB format of the
- members of family yyyy clustered at T=xxxK ranked by probabilities in
- descending order at this temperature (CLUST-WHAM).
-COORD_T_xxxK_ave.pdb: cluster-averaged coordinates and coordinates of a
- member of each family that is closest to the cluster average in PDB
- format, concatenated in a single file (CLUST-WHAM).
-
-INPUT_clust.tex: PicTeX code of the cluster tree.
-
-INPUT.rms: rmsds between conformations.
-
-6.2. MAIN INPUT FILE
---------------------
-
-This file has the same structure as the UNRES input file; most of the data are
-input in a keyword-based form (see section 7.1 of UNRES description). The data
-are grouped into records, referred to as lines. Each record, except for the
-records that are input in non-keyword based form, can be continued by placing
-an ampersand (&) in column 80. Such a format is referred to as the data list
-format.
-
-In the following description, the default values are given in parentheses.
-
-6.2.1. Title (80-character string)
-----------------------------------
-
-6.2.2. General data (data list format)
---------------------------------------
-
-NRES (0) - the number of residues
-
-ONE_LETTER - if present, the sequence is input in one-letter code.
-
-SYM (1) - number of chains with same sequence (for oligomeric proteins only),
-
-WITH_DIHED_CONSTR - if present, dihedral-angle restraints were imposed in the
- processed MREMD simulations
-
-RESCALE (1) - Choice of the type of temperature dependence of the force field.
-0 - no temperature dependence
-1 - homographic dependence (not implemented yet with any force field)
-2 - hyperbolic tangent dependence [3].
-
-DISTCHAINMAX (50.0) - for oligomeric proteins, distance between the chains
- above which restraints will be switched on to keep the chains at a
- reasonable distance.
-
-PDBOUT - clusters will be printed in PDB format.
-
-ECUT - energy cut-off criterion to print conformations (UNRES-CLUST runs).
- Only those families will be output the energy of the lowest-energy
- conformation of which is within ECUT kcal/mol above that of the
- lowest-energy conformation and for a family only those members will be
- output which have energy within ECUT kcal/mol above the energy of the
- lowest-energy member of the family.
-
-PRINT_CART - output leading members of the families in UNRES x format.
-
-PRINT_INT - output leading members of the families in UNRES int format.
-
-REF_STR - if present, reference structure is input and rmsd will be computed
- with respect to it (CLUST-UNRES only; rmsd is provided in the cx file
- from WHAM for CLUST-WHAM runs).
-
-PDBREF - if present, reference structure will be read in from a pdb file.
-
-SIDE - side chains will be considered in superposition when calculating rmsd
-
-CA_ONLY - only the Calpha atoms will be used in rmsd calculation
-
-NSTART (0) - first residue to superpose
-
-NEND (0) - last residue to superpose
-
-NTEMP (1) - number of temperatures at which probabilities will be calculated
- and clustering performed (CLUST-WHAM)
-
-TEMPER (NTEMP tiles) - temperatures at which clustering will be performed
- (CLUST-WHAM)
-
-EFREE - if present, conformation entropy factor is read if the conformation
- is input from an x or pdb file
-
-PROB (0.99) - cut-off on the summary probability of the conformations that
- are clustered at a given temperature (CLUST-WHAM)
-
-IOPT (2) - clustering algorithm:
-
-1 - Ward's minimum variance method
-2 - single link method
-3 - complete link method
-4 - average link (or group average) method
-5 - McQuitty's method
-6 - Median (Gower's) method
-7 - centroid method
-
-Instead of IOPT=1, MINTREE and instead of IOPT=2 MINVAR can be specified
-
-NCUT (1) - number of cut-offs in clustering
-
-CUTOFF (-1.0; NCUT values) cut-offs at which clustering will be performed;
- at the cut-off flagged by a "-" sign clustering will be performed with
- cutoff value=abs(cutoff(i)) and conformations corresponding to clusters
- will be output in the desired format.
-
-MAKE_TREE - if present, produce a clustering-tree graph
-
-PLOT_TREE - if present, the tree is written in PicTeX format to a file
-
-PRINT_DIST - if present, distance (rmsd) matrix is printed to main output
- file
-PUNCH_DIST - if present, the upper-triangle of the distance matrix will be
- printed to a file
-
-6.2.3. Energy-term weights and parameter files
-----------------------------------------------
-
-WSC (1.0) - side-chain-side-chain interaction energy
-
-WSCP (1.0) - side chain-peptide group interaction energy
-
-WELEC (1.0) - peptide-group-peptide group interaction energy
-
-WEL_LOC (1.0)- third-order backbone-local correlation energy
-
-WCORR (1.0) - fourth-order backbone-local correlation energy
-
-WCORR5 (1.0) - fifth-order backbone-local correlation energy
-
-WCORR6 (1.0) - sixth-order backbone-local correlation energy
-
-WTURN3 (1.0) - third-order backbone-local correlation energy of pairs of
- peptide groups separated by a single peptide group
-
-WTURN4 (1.0) - fourth-order backbone-local correlation energy of pairs of
- peptide groups separated by two peptide groups
-
-WTURN6 (1.0) - sixth-order backbone-local correlation energy for pairs of
- peptide groups separated by four peptide groups
-
-WBOND (1.0) - virtual-bond-stretching energy
-
-WANG (1.0) - virtual-bond-angle-bending energy
-
-WTOR (1.0) - virtual-bond-torsional energy
-
-WTORD (1.0) - virtual-bond-double-torsional energy
-
-WSCCOR (1.0) - sequence-specific virtual-bond-torsional energy
-
-WDIHC (0.0) - dihedral-angle-restraint energy
-
-WHPB (1.0) - distance-restraint energy
-
-SCAL14 (0.4) - scaling factor of 1,4-interactions
-
-6.2.4. Molecule information
------------------------------
-
-6.2.4.1. Sequence information
------------------------------
-
-Amino-acid sequence
-
-3-letter code: Sequence is input in format 20(1X,A3)
-
-1-letter code: Sequence is input in format 80A1
-
-6.2.4.2. Dihedral angle restraint information
----------------------------------------------
-
-This is the information about dihedral-angle restraints, if any are present.
-It is specified only when WITH_DIHED_CONSTR is present in the first record.
-
-1st line: ndih_constr - number of restraints (free format)
-
-2nd line: ftors - force constant (free format)
-
-Each of the following ndih_constr lines:
-
-idih_constr(i),phi0(i),drange(i) (free format)
-
-idih_constr(i) - the number of the dihedral angle gamma corresponding to the
-ith restraint
-
-phi0(i) - center of dihedral-angle restraint
-
-drange(i) - range of flat well (no restraints for phi0(i) +/- drange(i))
-
-6.2.4.3. Disulfide-bridge data
-------------------------------
-
-1st line: NS, (ISS(I),I=1,NS) (free format)
-
-NS - number of cystine residues forming disulfide bridges
-
-ISS(I) - the number of the Ith disulfide-bonding cystine in the sequence
-
-2nd line: NSS, (IHPB(I),JHPB(I),I=1,NSS) (free format)
-
-NSS - number of disulfide bridges
-
-IHPB(I),JHPB(I) - the first and the second residue of ith disulfide link
-
-Because the input is in free format, each line can be split
-
-6.2.5. Reference structure
---------------------------
-
-If PDBREF is specified, filename with reference (experimental) structure,
-otherwise UNRES internal coordinates as the theta, gamma, alpha, and beta
-angles.
-
-6.3. Main output file (out)
-------------------------------------------------
-
-The main (with name INPUT_clust.out or INPUT_clust.out_000 for parallel runs)
-output file contains the results of clustering (numbers of families
-at different cut-off values, probabilities of clusters, composition of
-families, and rmsd values corresponding to families (0 if rmsd was not
-computed or read from WHAM-generated cx file).
-
-The output files corresponding to non-master processors
-(INPUT_clust.out_xxx where xxx>0 contain only the information up to the
-clustering protocol. These files can be deleted right after the run.
-
-Excerpts from the a sample output file are given below:
-
-CLUST-UNRES:
-
-THERE ARE 20 FAMILIES OF CONFORMATIONS
-
-FAMILY 1 CONTAINS 2 CONFORMATION(S):
- 42 -2.9384E+03 50 -2.9134E+03
-
-
-Max. distance in the family: 14.0; average distance in the family: 14.0
-
-FAMILY 2 CONTAINS 3 CONFORMATION(S):
- 13 -2.9342E+03 7 -2.8827E+03 10 -2.8682E+03
-
-CLUST-WHAM:
-
-AT CUTOFF: 200.00000
-Maximum distance found: 137.82
-Free energies and probabilities of clusters at 325.0 K
-clust efree prob sumprob
- 1 -76.5 0.25035 0.25035
- 2 -76.5 0.24449 0.49484
- 3 -76.4 0.21645 0.71129
- 4 -76.4 0.20045 0.91174
- 5 -75.8 0.08826 1.00000
-
-
-THERE ARE 5 FAMILIES OF CONFORMATIONS
-
-FAMILY 1 WITH TOTAL FREE ENERGY -7.65228E+01 CONTAINS 548 CONFORMATION(S):
-8363 -7.332E+013939 -7.332E+012583 -7.332E+017395 -7.332E+019932 -7.332E+01
-5816 -7.332E+013096 -7.332E+012663 -7.332E+014099 -7.332E+016822 -7.332E+01
-3176 -7.332E+017542 -7.332E+018933 -7.332E+017315 -7.332E+01 200 -7.332E+01.
-.
-5637 -7.062E+018060 -7.061E+013797 -7.060E+018800 -7.057E+016295 -7.057E+01
-6298 -7.057E+012332 -7.057E+012709 -7.057E+01
-
-Max. distance in the family: 16.5; average distance in the family: 8.8
-Average RMSD 8.22 A
-
-6.4. Output coordinate files
-----------------------------
-
-6.4.1. The internal coordinate (int) files
-------------------------------------------
-
-The file with name COORD_clust.int contains the angles theta, gamma, alpha,
-and beta of all residues of the leaders (lowest UNRES energy conformations
-from consecutive families for CLUST-UNRES runs and lowest free energy
-conformations for CLUST-WHAM runs). The format is the same as that of the
-file output by UNRES; see section 9.1.1 of UNRES description.
-
-For CLUST-WHAM runs, the first line contains more items:
-
-number of family (format i5)
-UNRES free energy of the conformation (format f12.3)
-Free energy of the entire family (format f12.3)
-number of disulfide bonds (format i2)
-list disulfide-bonded pairs (format 2i3)
-conformation class number (0 if not provided) (format i10)
-
-6.4.2. The Cartesian coordinate (x) files
------------------------------------------
-
-The file with name COORD_clust.x contains the Cartesian coordinates of the
-alpha-carbon and side-chain-center coordinates. The coordinate format is
-as in section 9.1.2 of UNRES description and the first line contains the
-following items:
-
-Number of the family (format I5)
-UNRES free energy of the conformation (format f12.3)
-Free energy of the entire family (format f12.3)
-number of disulfide bonds (format i2)
-list disulfide-bonded pairs (format 2i3)
-conformation class number (0 if not provided) (format i10)
-
-6.4.3. The PDB files
---------------------
-
-The PDB files are in standard format (see
-ftp://ftp.wwpdb.org/pub/pdb/doc/format_descriptions/Format_v33_Letter.pdf).
-The ATOM records contain Calpha coordinates (CA) or UNRES side-chain-center
-coordinates (CB). For oligomeric proteins chain identifiers are present
-(A, B, ..., etc.) and each chain ends with a TER record. Coordinates of a
-single conformation or multiple conformations The header (REMARK) records
-and the contents depends on cluster run type. The next subsections are devoted
-to different run types.
-
-6.4.3.1. CLUST-UNRES runs
----------------------------
-
-The files contain the members of the families obtained from clustering such
-that the lowest-energy conformation of a family is within ECUT kcal/mol higher
-in energy than the lowest-energy conformation. Again, within a family, only
-those conformations are output whose energy is within ECUT kcal/mol above
-that of the lowest-energy member of the family. Families and the members
-of a family within a family are ranked by increasing energy. The file names are:
-
-COORD_xxxx.pdb where xxxx is the number of the family, if the family contains
- only one member of if only one member is output.
-
-COORD_xxxx_yyy.pdb where xxxx is the number of the family and yyy is the number
- of the member of this family.
-
-An example is the following:
-
-REMARK R0001 ENERGY -2.93843E+03
-ATOM 1 CA GLY 1 0.000 0.000 0.000
-ATOM 2 CA HIS 2 3.800 0.000 0.000
-ATOM 3 CB HIS 2 5.113 1.656 0.015
-ATOM 4 CA VAL 3 5.927 -3.149 0.000
-.
-.
-.
-ATOM 346 CB GLU 183 -43.669 -32.853 -7.320
-TER
-CONECT 1 2
-CONECT 2 4 3
-.
-.
-.
-CONECT 341 343 342
-CONECT 343 344
-CONECT 345 346
-
-where ENERGY is the UNRES energy. The CONECT records defined the Calpha-Calpha
-and Calpha-SC connection.
-
-6.4.3.2. CLUST-WHAM runs
---------------------------
-
-The program generates a file for each family with its members and a summary
-file with ensemble-averaged conformations for all families. These are described
-in the two next sections.
-
-6.4.3.2.1. Conformation family files
-------------------------------------
-
-For each family, the file name is COORD_TxxxK_yyyy.pdb, where yyyy is the
-number of the family and xxx is the integer part of the temperature (K).
-The first REMARK line in the file contains the information about the free
-energy and average rmsd of the entire cluster and, for each conformation,
-the initial REMARK line contains these quantities for this conformation.
-Same applies to oligomeric proteins, for which the TER records separate the
-chains and the ENDMDL record separates conformations.
-An example is given below.
-
-REMARK CLUSTER 1 FREE ENERGY -7.65228E+01 AVE RMSD 8.22
-REMARK 1BDD L18G full clust ENERGY -7.33241E+01 RMS 10.40
-ATOM 1 CA VAL 1 18.059 -33.585 4.616 1.00 5.00
-ATOM 2 CB VAL 1 18.720 -32.797 3.592 1.00 5.00
-.
-.
-.
-ATOM 115 CA LYS 58 29.641 -44.596 -8.159 1.00 5.00
-ATOM 116 CB LYS 58 27.593 -45.927 -8.930 1.00 5.00
-TER
-CONECT 1 3 2
-CONECT 3 5 4
-.
-.
-CONECT 113 114
-CONECT 115 116
-TER
-REMARK 1BDD L18G full clust ENERGY -7.33240E+01 RMS 10.04
-ATOM 1 CA VAL 1 3.174 2.833 -34.386 1.00 5.00
-ATOM 2 CB VAL 1 3.887 2.811 -33.168 1.00 5.00
-.
-.
-ATOM 115 CA LYS 58 16.682 6.695 -20.438 1.00 5.00
-ATOM 116 CB LYS 58 18.925 5.540 -20.776 1.00 5.00
-TER
-CONECT 1 3 2
-CONECT 3 5 4
-CONECT 113 114
-CONECT 115 116
-TER
-
-6.4.3.2.2. Average-structure file
----------------------------------
-
-The file name is COORD_T_xxxK_ave.pdb. The entries are in pairs; the first
-one is cluster-averaged conformation and the second is a family member which
-has the lowest rmsd from this average conformation. Computing average
-conformations is explained in section 2.5 of ref 3. Example excerpts from
-an entry corresponding to a given family are shown below. The last
-number in each ATOM record is the rmsd of the mean coordinate of a given
-atom averaged over the cluster.
-
-REMAR AVERAGE CONFORMATIONS AT TEMPERATURE 300.00
-REMARK CLUSTER 1
-REMARK 2HEP clustering 300K ENERGY -8.22572E+01 RMS 3.29
-ATOM 1 CA MET 1 -17.748 48.148 -19.284 1.00 5.96
-ATOM 2 CB MET 1 -17.373 47.911 -19.294 1.00 6.34
-ATOM 3 CA ILE 2 -18.770 49.138 -18.133 1.00 3.98
-.
-.
-.
-ATOM 80 CB PHE 41 -14.353 44.680 -15.642 1.00 2.62
-ATOM 81 CA ARG 42 -11.619 41.645 -13.117 1.00 4.06
-ATOM 82 CB ARG 42 -11.330 40.378 -13.313 1.00 5.19
-TER
-CONECT 1 3 2
-CONECT 3 5 4
-.
-.
-.
-CONECT 76 78 77
-CONECT 78 79
-CONECT 79 80
-CONECT 81 82
-TER
-REMARK 2HEP clustering 300K ENERGY -8.22572E+01 RMS 3.29
-ATOM 1 CA MET 1 -37.698 40.489 -32.408 1.00 5.96
-ATOM 2 CB MET 1 -38.477 39.426 -34.159 1.00 6.34
-.
-.
-.
-ATOM 80 CB PHE 41 -35.345 50.342 -31.371 1.00 2.62
-ATOM 81 CA ARG 42 -33.603 54.332 -27.130 1.00 4.06
-ATOM 82 CB ARG 42 -33.832 53.074 -24.415 1.00 5.19
-TER
-CONECT 1 3 2
-CONECT 3 5 4
-.
-.
-.
-CONECT 76 78 77
-CONECT 78 79
-CONECT 79 80
-CONECT 81 82
-TER
-
-
-6.5. The conformation-distance file
------------------------------------
-
-The file name is INPUT_clust.rms. It contains the upper-diagonal part of
-the matrix of rmsds between conformations and differences between their
-energies:
-
-i,j,rmsd,energy(j)-energy(i) (format 2i5,2f10.5)
-
-where i and j, j>i are the numbers of the conformations, rmsd is the rmsd
-between conformation i and conformation j and energy(i) and energy(j) are
-the UNRES energies of conformations i and j, respectively.
-
-6.6. The clustering-tree PicTeX file
-------------------------------------
-
-This file contains the PicTeX code of the clustering tree. The file name is
-INPUT_clust.tex. It should be supplemented with LaTeX preamble and final
-commands or incorporated into a LaTeX source and compiled with LaTeX. The
-picture is produced by running LaTeX followed by dvips, dvipdf or other command
-to convert LaTeX-generated dvi files into a human-readable files.
-
-7. SUPPORT
-----------
-
- Dr. Adam Liwo
- Faculty of Chemistry, University of Gdansk
- ul. Sobieskiego 18, 80-952 Gdansk Poland.
- phone: +48 58 523 5430
- fax: +48 58 523 5472
- e-mail: adam@chem.univ.gda.pl
-
- Dr. Cezary Czaplewski
- Faculty of Chemistry, University of Gdansk
- ul. Sobieskiego 18, 80-952 Gdansk Poland.
- phone: +48 58 523 5430
- fax: +48 58 523 5472
- e-mail: czarek@chem.univ.gda.pl
-
-Prepared by Adam Liwo, 02/19/12
projects / unres.git / blobdiff