[gmx-users] the water box become much larger in high temporature replicas after replica exchange simulation

[Dr. Vitaly Chaban]

> 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