On Wed, Sep 04, 2013, Hamed S. Hayatshahi wrote:
>
> Also, better for both the manual and tutorial to be more clear about
> the difference between crgmask and scmask. Does scmask apply only when
> ifsc=1?
Simplest: don't use crgmask. It was put in to make a certain type of
calculation (just removing charges from some atoms) marginally easier to set
up. But it may make learning harder, and with the advent of the parmed
program, it is now more straightforward to prepare the two prmtop files
for the endpoints.
Scmask indeed applies when ifsc=1.
....dac
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Received on Wed Sep 04 2013 - 18:30:02 PDT
