[gmx-users] residue database
dpinis1 at lsu.edu
Tue Jul 6 00:19:27 CEST 2004
When I copy the methanol.pdb to a seperate directory from the
tutor directory in gromacs and try to create a topology(.top) and
coordinate(.gro)files through 'pdb2gmx',(I was using ffG43a1(official
distribution force field)) I am getting following error:
WARNING: 'MeO' not found in residue topology database,trying to use
FATAL error: Atom Me1 in residue MEBMT 1 not found in rtp entry with 14
atoms while sorting atoms.
I tried to enter the residue 'MeO' in ffG43a1.rtp but I do not have the
(bonds,charge,charge groups, improper dihedrals etc)which I found out from
the manual are required,now I cannot add this residue MeO in .rtp.
Please suggest me an alternative to create .top and .gro files and by the
way how are they created in the 'methanol' directory under tutor,because I
found that they were present readily in tutor directory.
I hope that someone will do the needful,Thanks in advance.
More information about the gromacs.org_gmx-users