Hi,
I have a system in which a large number of molecules need to be position-restraint under NPT.
However, I noticed after ~ 2ns, cavitation bubbles start to appear, and/or I start to have NaN output.
I checked the mailing list and this seems to be an issue for Amber 11.
Has the issue been resolved in Amber 12?
Alternatively, is there a workaround to this problem? (i.e. I want to equilibriate the box dimensions in NPT whilst having a large number of molecules under position restraint)
Regards,
Adam
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Received on Sun Jun 24 2012 - 10:33:42 PDT
