[gmx-users] position resrtraints
soumadwipghosh at gmail.com
Mon May 18 14:47:30 CEST 2015
thanka 4 ur prompt reply. I checked that there was
another issue. I didnot modify the aminoacids.rtp file in order to
incorporate the new graphene.pdb atom types according to the force
field. It appears to me that the correct interaction is not arsising
because the atoms mentioned in the PDB file is alien to the force
field. Is it the case? Should I modify the aminoacids .rtp file to
account for the sp2 carbon atoms and the terminal hydrogens mentioned
in the PDB file and then procced without really bothering about
pdb2gmx and position restraints? I think I made a very silly mistake
to begin with.
Your help, as always will be appreciated.
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