Wprowadzenie DBZ,SME,ABU i AIB

diff --git a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
index 8260e99..90eec36 100755 (executable)
Binary files a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe and b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe differ

diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS
index 5131f4e..6815ae9 100644 (file)
--- a/source/unres/src_MD-M/DIMENSIONS
+++ b/source/unres/src_MD-M/DIMENSIONS
@@ -45,7 +45,7 @@ C Max. number of contacts per residue
 c      parameter (maxconts=50)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
-      parameter (ntyp=20,ntyp1=ntyp+1)
+      parameter (ntyp=24,ntyp1=ntyp+1)
 C Max. number of types of dihedral angles & multiplicity of torsional barriers
 C and the number of terms in double torsionals
       integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2

diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f
index f0d4a57..271cc4f 100644 (file)
--- a/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 3 3452
+C 2 3 3455
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.3 build 3452'
-      write(iout,*)'compiled Thu Oct  4 13:46:14 2012'
+      write(iout,*)'Version 2.3 build 3455'
+      write(iout,*)'compiled Mon Oct 15 08:17:30 2012'
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 4b2b97b..a91149e 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -279,15 +279,17 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
-     &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+     &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+     & 'DSG','DGN','DSN','DTH',
      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+     &'AIB','ABU','D'/
       data onelet /
-     &'z','p','k','r','h','d','e','n','q','s','t','g',
+     &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
      &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
-     &'S','Q','N','E','D','H','R','K','P','X'/
+     &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/
       data ename /
      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index e214840..84e2284 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -913,9 +913,13 @@ C----------------------- LJK potential --------------------------------
       endif
       goto 50
 C---------------------- GB or BP potential -----------------------------
-   30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
-     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
-     &  (alp(i),i=1,ntyp)
+   30 do i=1,ntyp
+       read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+      enddo
+      read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp