Dear List, I m trying to run an NPT simulation at 600K which looks unrealistic. I m running minimization followed by anealing and then NPT simulation (mdp files are attached). The job keeps running but after 162 ps, the CPU usage gradually decreases to 26% without any further output. Your help is very much appreciated.
Regards, Neha Gandhi Gajaria, School of Biomedical Sciences, Curtin University of Technology, GPO Box U1987 Perth, Western Australia 6845
aneal.mdp
Description: Binary data
md.mdp
Description: Binary data
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