[gmx-users] RE[2]: how to fix molecules and give different temperature

Vitaly Chaban vvchaban at gmail.com
Thu Jul 17 08:16:27 CEST 2008

 >     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
 >      So, you mean to fix molecules and assign temperature can be found in
 >      BTW, could you suggest  me any example to refer to ? Thanks.

Also, you have to pay much attention to the selection of the water
force field model. Not all of them are excellent in simulating the
phase change.

P.S. And please don't send the same messages twice. It is inconvinient
to process them.

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