subject:"\[gmx\-users\] Fwd\: Domain decomposition error"

Re: [gmx-users] Fwd: Domain decomposition error

2017-05-02 Thread Mark Abraham

Hi, If the topology works e.g. for drug in water, and you get problems with blowing up only with the complex, then likely the starting pose is crude, e.g. gaps with missing solvent, or overlapping atoms. Use a visualization program and look carefully. The standard advice here applies:

[gmx-users] Fwd: Domain decomposition error

2017-04-29 Thread Kashif

-- Forwarded message -- From: Date: Sat, Apr 29, 2017 at 3:02 PM Subject: Re: Domain decomposition error To: kashifzamir180...@gmail.com I got this error every time when I try to simulate one of my protein-ligand complex.