[gmx-users] DMSO G53a6 FF in Gromacs

Berk Hess gmx3 at hotmail.com
Wed Mar 12 12:24:02 CET 2008


Did you make your DMSO molecule completely rigid?


> Date: Wed, 12 Mar 2008 12:18:08 +0100
> From: andreas.frank at ch.tum.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] DMSO G53a6 FF in Gromacs
> Dear Gromacs Users,
> I simulated the preequilibrated box of DMSO that is located in the 
> Gromacs Force Field Distribution with the G53a6 Gromos FF parameters 
> (adapted from the Geerke et. al paper in J Phys Chem B, 108 (2004)). 
> After temperature equilibration I performed a NPT run but in contrast to 
> the reported density of 1095 kg m-3 I always get values around 1108 kg 
> m-3. I used berendsen pressure coupling as well as reaction field for 
> treating long-range interactions with 0.8 / 1.4 cut-offs.
> I looked through the  Gromacs archive but couldnt find an answer for 
> this problem. Has anyone an idea what could be the reason for this result?
> Thanks for any comments!
> Best regards,
> Andreas
> -- 
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