From af6f9c25200ce120c9a656086ff614bc6961ac04 Mon Sep 17 00:00:00 2001 From: Adam Kazimierz Sieradzan Date: Mon, 3 Dec 2012 07:55:17 -0500 Subject: [PATCH] poprawka w liczbie ntyp --- source/wham/src-M/DIMENSIONS | 2 +- source/wham/src-M/initialize_p.F | 10 ++++++---- 2 files changed, 7 insertions(+), 5 deletions(-) diff --git a/source/wham/src-M/DIMENSIONS b/source/wham/src-M/DIMENSIONS index 00fa77f..154f3df 100644 --- a/source/wham/src-M/DIMENSIONS +++ b/source/wham/src-M/DIMENSIONS @@ -39,7 +39,7 @@ C Max. number of contacts per residue parameter (maxconts=maxres) 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) integer nntyp parameter (nntyp=ntyp*(ntyp+1)/2) C Max. number of types of dihedral angles & multiplicity of torsional barriers diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F index 615c3af..9d159a9 100644 --- a/source/wham/src-M/initialize_p.F +++ b/source/wham/src-M/initialize_p.F @@ -245,15 +245,17 @@ c------------------------------------------------------------------------- include 'COMMON.WEIGHTS' 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 ", -- 1.7.9.5