[gmx-users] RE: how to fix molecules and give different temperature

[Santan William]

Hi Vitaly,
         Thanks for your reply.
         Do fixed molecules have a temperature? What temperature is in fact?
         Yeah, I want to give all fixed molecules a temperature. The
temperature in  left box is 253K, in right box is 283K. So there is 30K
gradient between these two boxes. The middle ice should melt from right to
left.

        So, you mean to fix molecules and assign temperature can be found in
manual?

        BTW, could you suggest  me any example to refer to ? Thanks.

Best
William



> How to give different and fixed temperature to fixed molecules?

Do fixed molecules have a temperature? What temperature is in fact?


To fix a part of the system in gromacs you should use the key
'comm-grps'. Read the manual, please.

To assign different temperatures to different objects you should read
about using groups in gromacs.

Best,
Vitaly
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