[gmx-users] multiple chain restrain problem
mailmd2011 at gmail.com
Thu Jun 27 12:27:35 CEST 2013
I've got two protein chain in my system. I generate gmx.pdb by pb2gmx,
and gromacs generate toplogy and restrain file for each chain:
I noticed that the gmx.pdb doesn't contain any chain information. I am
going to equilibrate the system first restrain the heavy atoms which can
be specified by porschain_A.itp and porschain_B.itp. However, in the
next step I am going to restrain only the backbone of chain A, how can
we to do this? The chain information in new generated gmx.pdb lost....
When I use command:
genrestr -f gmx.pdb -p porsB
it doesn't contains selection for chain....
thank you very much
More information about the gromacs.org_gmx-users