On Tue, Apr 26, 2011, Santosh Mogurampelly wrote:
>
> My question is, if I want to avoid iwrap=1 and use restart file format to
> be 6f12.6, is there any practical issue with simulation?
I don't see any problem with this.
>
> On the otherhand, suppose that after a long simulation (before coord reach
> 6f12.7 limit) I image my system using ptraj with respect to my center
> molecule. Here ptraj wont preserve the velocities and hence I manually
> keep the velocities to the imaged restart file and do the usual pmemd
> with again iwrap=0. Am I doing anything against physics here?
This also sounds fine...hope I'm not missing something!
...dac
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Received on Tue Apr 26 2011 - 06:00:01 PDT
