[gmx-users] #include section in a .top file

soumadwip ghosh soumadwipghosh at gmail.com
Tue May 26 14:57:14 CEST 2015

Plaese ignore the previous mail.

Thanks Justin for your help as always. Actually, the atomtype CR was
common to both the building units of the polymer as well as the cation
built by SWISSPARAM. I generally dont use maxwarn at all but I too
thought of the warning being not harmful  since the grompp was
complaining due to the atomtypes were same in two of the .itp files. I
would like to ask whether the construction of my .top file is right or
not. If in general, I have made two or more ligands from some other
source compatible with my force field , is the way I have mentioned
two atotypes.itp immediately after ff description is correct or not so
that I dont have to deal with this issue in future.
Also, in the given context is it really possible to do something so
that gromacs does not show this 'overriding atomtypes' error? For once
I thought it would land me in different problems ( -maxwarn 1 option)
while running solvent relaxation and equilibration.

Research Fellow,

More information about the gromacs.org_gmx-users mailing list