[gmx-users] Re: NVT conserved-energy lysozyme
Mark.Abraham at anu.edu.au
Wed May 16 08:39:59 CEST 2012
On 16/05/2012 1:50 AM, daviddesancho wrote:
> Thanks Florian and Mark for your replies.
> I have run the simulation for longer (one order of magnitude longer, i.e. 1
> ns) and what I get now is that the 'conserved energy' follows its drift
> linearly. Now, of course, we are speaking about 1.2% drift/ns in the value
> of the energy, which seems quite substantial.
> Second, I have compiled and run with double precision. Although the value
> for the conserved energy is slightly different, the slope of E vs time is
> essentially identical.
> View this message in context: http://gromacs.5086.n6.nabble.com/NVT-conserved-energy-lysozyme-tp4980918p4981453.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
What's your full .mdp and GROMACS version?
More information about the gromacs.org_gmx-users