On Tue, Jun 19, 2012, Adam Jion wrote:
>
> Is there an easy way to temporarily switch-off the partial charges of my molecules?
> The very hard way (and only way?) is to modify the .prmtop file by hand.
In sander, there are "varying conditions" (section 2.7 in the current
Reference Manual) that allow you to do this. I'm not sure if this option is
implemented in pmemd or not. For other programs, modifying the prmtop file
would be needed -- not all that hard by hand, but check the parmed program as
well.
....dac
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Received on Wed Jun 20 2012 - 00:00:02 PDT
