[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
> 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
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