[gmx-users] DMSO G53a6 FF in Gromacs

Andreas Boozo Frank andreas.frank at ch.tum.de
Wed Mar 12 12:18:08 CET 2008

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,


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