[gmx-users] Fw: Did GROMACS earlier version change?

[Dr. Seema Mishra]

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:
> /home/dr-seema/Desktop/gromacs-4.6.3/src/kernel/pdb2gmx.c,
> line: 727
> 
> Fatal error:
> Atom PG in residue ATP 801 was not found in rtp entry ATP
> with 36 atoms
> while sorting atoms.
> 
> HELP!!
> 
> Tried changing PG to P as seen in gromos43a1.atomtypes
> file for ATP, nothing works....
> 
> 
>