X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Finitialize.f;h=12ea156fda05cafe3a596acdaa76448eb4676b1a;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=751c20e35b24e0e030d4a970d12895087fe64ece;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git

diff --git a/source/cluster/wham/src-M/initialize.f b/source/cluster/wham/src-M/initialize.f
index 751c20e..12ea156 100644
--- a/source/cluster/wham/src-M/initialize.f
+++ b/source/cluster/wham/src-M/initialize.f
@@ -83,10 +83,17 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
+     &'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','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 potname /'LJ','LJK','BP','GB','GBV'/
       end