Re: [gmx-users] output pdb reformatted

Hi, Please stop doing that. You're risking wasting your own time as well. ;-) Mark On Tue, Jul 11, 2017 at 11:52 PM Alex wrote: > You are absolutely right once again. I've been glancing over that topology, > looking right at what the problem was, and not seeing it. The

Re: [gmx-users] output pdb reformatted

You are absolutely right once again. I've been glancing over that topology, looking right at what the problem was, and not seeing it. The residue name column was empty, all atom types went to crap, but because I always grompp with -maxwarn 10 (for completely unrelated warnings in completely

Re: [gmx-users] output pdb reformatted

On 7/11/17 4:01 PM, Alex wrote: Hi all, I have a tiny acetonitrile molecule here. The input pdb prior to EM is this: TITLE Gromacs Runs On Most of All Computer Systems REMARKTHIS IS A SIMULATION BOX CRYST1 30.000 30.000 30.000 90.00 90.00 90.00 P 1 MODEL1 ATOM 1