subject:"\[gmx\-users\] Unified topology"

Re: [gmx-users] Unified topology

2015-10-15 Thread Mark Abraham

Hi, No, that's not possible. gmx compare on two .tpr files is useful though. Mark On Thu, 15 Oct 2015 19:00 Nicolas Cheron wrote: > Dear all, > > Someone gave me a topology file for a system which was converted from Amber > (with the CHARMM27 force field).

[gmx-users] Unified topology

2015-10-15 Thread Nicolas Cheron

Dear all, Someone gave me a topology file for a system which was converted from Amber (with the CHARMM27 force field). When I compare (via a single point) with a topology coming from pdb2gmx, I find some differences between the energetic values. I would like to find the cause. The topology from