[gmx-users] multi-chain pdbs with mdrun?
samuelfloresc at gmail.com
Fri Jun 15 09:06:25 CEST 2012
I'm trying to run a short equilibration of p56 tetramer in water. I issue:
/home/flores/local/gromacs/bin/mdrun -v -deffnm em -c /home/flores/projects/antibody-design/13JUN12/352/last.2.em.pdb
The problem is that last.2.em.pdb has four chains, but none have chain ID's! The file I start with has chains A,B,C, and D, but gromacs seems to strip these and replace them all with " ".
Is there any easy way to prevent the chain ID's from being lost? Or do I need to write a script to put them back in?
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