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(parent: 208e05f) | patch
5/13/2012 by Adam
authorAdam Liwo <adam@matrix.chem.cornell.edu>
Sun, 13 May 2012 06:16:52 +0000 (02:16 -0400)
committerAdam Liwo <adam@matrix.chem.cornell.edu>
Sun, 13 May 2012 06:16:52 +0000 (02:16 -0400)
commitf754eecac3c8a4547d905cca354f9a0db1531729
treef2cb5da95ffed16b9c2b34dd7443f8cd41f86a05tree | snapshot
parent208e05fa1fb5407d3a9cd54921aec5f8092566cacommit | diff
5/13/2012 by Adam

1. Added options to run simulations with NMR-type distance restraints;
introduced array dhpb1 to store right borders of distance restraints
(left borders stored in dhpb, if dhpb1(i).eq.0 ith restraint is harmonic type,
> 0, quartic (NMR-like) type).

2. Added option to imposed either Calpha or SC (Cbeta) restraints; the pertinent
array is ibecacarb.

3. The above changes have been introduced in readrtns.F and energy_p_new_barrier.F
Cleaned excessive output in MREMD.F (energies at exchange)

4. prng.f replaces prng_32.F in Intel Makefiles; program hangs up with prng_32
87 files changed:
bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe diff | blob | history
bin/unres/MD/unres_ifort_MPICH_GAB.exe diff | blob | history
source/unres/src_MD/COMMON.SBRIDGE diff | blob | history
source/unres/src_MD/MD_A-MTS.F diff | blob | history
source/unres/src_MD/MD_A-MTS.o [new file with mode: 0644] blob
source/unres/src_MD/MP.o [new file with mode: 0644] blob
source/unres/src_MD/MREMD.F diff | blob | history
source/unres/src_MD/MREMD.o [new file with mode: 0644] blob
source/unres/src_MD/Makefile_MPICH_ifort diff | blob | history
source/unres/src_MD/add.o [new file with mode: 0644] blob
source/unres/src_MD/arcos.o [new file with mode: 0644] blob
source/unres/src_MD/banach.o [new file with mode: 0644] blob
source/unres/src_MD/blas.o [new file with mode: 0644] blob
source/unres/src_MD/bond_move.o [new file with mode: 0644] blob
source/unres/src_MD/cartder.o [new file with mode: 0644] blob
source/unres/src_MD/cartprint.o [new file with mode: 0644] blob
source/unres/src_MD/chainbuild.o [new file with mode: 0644] blob
source/unres/src_MD/check_bond.o [new file with mode: 0644] blob
source/unres/src_MD/check_sc_distr.o [new file with mode: 0644] blob
source/unres/src_MD/checkder_p.o [new file with mode: 0644] blob
source/unres/src_MD/cinfo.f diff | blob | history
source/unres/src_MD/cinfo.o [new file with mode: 0644] blob
source/unres/src_MD/compare_s1.o [new file with mode: 0644] blob
source/unres/src_MD/compinfo [new file with mode: 0755] blob
source/unres/src_MD/contact.o [new file with mode: 0644] blob
source/unres/src_MD/convert.o [new file with mode: 0644] blob
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source/unres/src_MD/dihed_cons.o [new file with mode: 0644] blob
source/unres/src_MD/djacob.o [new file with mode: 0644] blob
source/unres/src_MD/econstr_local.o [new file with mode: 0644] blob
source/unres/src_MD/eigen.o [new file with mode: 0644] blob
source/unres/src_MD/elecont.o [new file with mode: 0644] blob
source/unres/src_MD/energy_p_new-sep_barrier.o [new file with mode: 0644] blob
source/unres/src_MD/energy_p_new_barrier.F diff | blob | history
source/unres/src_MD/energy_p_new_barrier.o [new file with mode: 0644] blob
source/unres/src_MD/energy_split-sep.o [new file with mode: 0644] blob
source/unres/src_MD/entmcm.o [new file with mode: 0644] blob
source/unres/src_MD/fitsq.o [new file with mode: 0644] blob
source/unres/src_MD/gauss.o [new file with mode: 0644] blob
source/unres/src_MD/gen_rand_conf.o [new file with mode: 0644] blob
source/unres/src_MD/geomout.o [new file with mode: 0644] blob
source/unres/src_MD/gnmr1.o [new file with mode: 0644] blob
source/unres/src_MD/gradient_p.o [new file with mode: 0644] blob
source/unres/src_MD/initialize_p.o [new file with mode: 0644] blob
source/unres/src_MD/int_to_cart.o [new file with mode: 0644] blob
source/unres/src_MD/intcartderiv.o [new file with mode: 0644] blob
source/unres/src_MD/intcor.o [new file with mode: 0644] blob
source/unres/src_MD/intlocal.o [new file with mode: 0644] blob
source/unres/src_MD/kinetic_lesyng.o [new file with mode: 0644] blob
source/unres/src_MD/lagrangian_lesyng.o [new file with mode: 0644] blob
source/unres/src_MD/local_move.o [new file with mode: 0644] blob
source/unres/src_MD/map.o [new file with mode: 0644] blob
source/unres/src_MD/matmult.o [new file with mode: 0644] blob
source/unres/src_MD/mc.o [new file with mode: 0644] blob
source/unres/src_MD/mcm.o [new file with mode: 0644] blob
source/unres/src_MD/minim_mcmf.o [new file with mode: 0644] blob
source/unres/src_MD/minimize_p.o [new file with mode: 0644] blob
source/unres/src_MD/misc.o [new file with mode: 0644] blob
source/unres/src_MD/moments.o [new file with mode: 0644] blob
source/unres/src_MD/muca_md.o [new file with mode: 0644] blob
source/unres/src_MD/parmread.o [new file with mode: 0644] blob
source/unres/src_MD/pinorm.o [new file with mode: 0644] blob
source/unres/src_MD/printmat.o [new file with mode: 0644] blob
source/unres/src_MD/prng.o [new file with mode: 0644] blob
source/unres/src_MD/q_measure.o [new file with mode: 0644] blob
source/unres/src_MD/randgens.o [new file with mode: 0644] blob
source/unres/src_MD/rattle.o [new file with mode: 0644] blob
source/unres/src_MD/readpdb.o [new file with mode: 0644] blob
source/unres/src_MD/readrtns.F diff | blob | history
source/unres/src_MD/readrtns.o [new file with mode: 0644] blob
source/unres/src_MD/refsys.o [new file with mode: 0644] blob
source/unres/src_MD/regularize.o [new file with mode: 0644] blob
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source/unres/src_MD/sc_move.o [new file with mode: 0644] blob
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source/unres/src_MD/xdrf/libxdrf.o [new file with mode: 0644] blob
UNRESPACK 3.x