[gmx-users] (no subject)
fr_750 at yahoo.com
Sun Jan 6 13:29:51 CET 2013
I didn't set epsilon and sigma between au and other atoms equal to zero, but I have not enteredanyEpsilon and Sigmafor them , and once again I set them zero and try it again.
But if closing of gold to protein, is because of charge, how do I delete its effect ? How can I uncharged the system? (Of course, the whole system charge that is shown in the first grompp step is very low near -0.11).
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