Dear Tom,
Thank you very much for your answer. I am aware of the paper you suggested
but it is not clear for all mdp parameters. My intent is the simulation of a
small organic molecule into the DPPC membrane making use of the CHARMM36 force
field. There are significant differences when I change some mdp parameters,
according to the advice from the gmx-user list. If there is a checked set of
the above parameters that are really work with the NPT ensemble, may I have
access to it?
Best regards
Giovanni
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