[gmx-users] the water box become much larger in high temporature replicas after replica exchange simulation
Dr. Vitaly Chaban
vvchaban at gmail.com
Sun Jun 8 13:12:48 CEST 2014
> On Jun 5, 2014 8:34 AM, "#ZHANG HAIPING#" <HZHANG020 at e.ntu.edu.sg> wrote:
>> Dear gromacs user：
>> I have used follow .mdp to run the replica exchange simulation, after the
> simulation, I find the water box become much larger in high temporature
> replicas, can anyone tell me how to solve this? By the way, is it caused by
> the water box not large enough?
This means that your "high temperature" in REMD is higher than you
actually want it to be. Decrease it.
Dr. Vitaly V. Chaban
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