Rapid decrease in volume during constant pressure calculation
bharat
bharats... at gmail.com
Mon Oct 13 17:45:23 UTC 2014
Hello,
I am trying to do semiempirical constant pressure molecular dynamics
simulation of water. I started with the correct volume of the water but
volume decreases with each MD steps. Any suggestions where I have to pay
more attention? I play with different external pressure but nothing works.
Thank you.
Bharat
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