[gmx-users] Simulations in extreme conditions

Dr. Vitaly Chaban vvchaban at gmail.com
Sat Feb 15 23:50:32 CET 2014

>> I am aware of the fact that GROMACS "doesn't really like" crystal structure,
>> but this is generally fine with me since I run my simulations in a region
>> which is experimentally know to be liquid state (both the water and
>> methane). I am aware t hat it works best with liquids, and that is very well
>> since it is exactly the liquid phases of the mixture  that I'm interested
>> in.
> At 600K and under 25kbar ... water&methane mixture ... liquid state
> .... Hmmmm. Did you point out incorrect pressure?

Sorry, my fault. I read "bar" as "Pa". The system should be liquid
then. This does not change other considerations, though.

Dr. Vitaly V. Chaban

More information about the gromacs.org_gmx-users mailing list