Hi,
I am using amber 14 GPU code for my simulation. Simulation crashes during
the NPT equilibration with error periodic box dimension too large. I
googled the issue and found several posts where restarting simulation is
recommended. But unfortunately this didnt solve my problem. Every time, it
runs for some picoseconds and again crashes. I applied high restraints
(100-500) on solute just to test, but still got same error. I performed
several steps for heating dynamics (6 steps for heating 10 to 300 K) but
didn't solve the issue. I visualized the heating trajectory but didnt found
any abnormality. I used the cpu code but still got same error.
Please suggest me for reason of the problem and how to get rid of it. I
will be grateful for your suggestions.
--
With best regards
************************************************************************************************
Kshatresh Dutta Dubey
Post Doctoral Researcher,
Lise Meitner Center for Computational Quantum Chemistry
Hebrew University of Jerusalem Israel
Jerusalem, Israel
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Received on Wed Feb 11 2015 - 04:00:02 PST
