[gmx-users] Fw: Did GROMACS earlier version change?
Dr. Seema Mishra
seema_uoh at yahoo.com
Mon Oct 8 10:13:53 CEST 2018
Justin please, any help?
--- On Mon, 8/10/18, Dr. Seema Mishra <seema_uoh at yahoo.com> wrote:
> From: Dr. Seema Mishra <seema_uoh at yahoo.com>
> Subject: Did GROMACS earlier version change?
> To: "Discussion List for GROMACS Users" <gmx-users at gromacs.org>
> Date: Monday, 8 October, 2018, 7:09 AM
> What happened to GROMACS? We had done
> lots of simulations with ATP bound protein with gromacs
> 4.6.3 and GROMOS96 43a1 forcefield. Now with the same
> pdb file, we are getting error:
> Program pdb2gmx, VERSION 4.6.3
> Source code file:
> line: 727
> Fatal error:
> Atom PG in residue ATP 801 was not found in rtp entry ATP
> with 36 atoms
> while sorting atoms.
> Tried changing PG to P as seen in gromos43a1.atomtypes
> file for ATP, nothing works....
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