Sorry, it seems that I did not express my problem clearly.
I add "-maxh 0.1", it should be terminated until 10 minutes maximumly. However,
the MD did not stop after over one hour.
At 2017-12-18 15:48:10, "Qinghua Liao" wrote:
>Hello,
>
>If I understand correctly, it terminates at 0.99*t,
Hello,
If I understand correctly, it terminates at 0.99*t, t is the time you
set in hour.
In you case, you simulation should be terminated at 0.1*0.99 = 0.099 h,
which is 5.94 minutes.
PS: 0.1 h is not 10 minutes, but 6 minutes.
All the best,
Qinghua
On 12/18/2017 08:05 AM, YanhuaOuyang wro
Dear gromacs user,
The computing workstation I used has a limited time: 6 hours, namely
the REMD will be terminated after 6 hours. So I add option "-maxh 0.1" in the
MD commands to test. The md commands are as below:
mdrun_mpi -s remd_.tpr -multi 20 -replex 1000 -x remd_.xtc -cpo rem
