Thank you prof. Case.
Santosh.
On Tue, 26 Apr 2011, David A Case wrote:
> 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 - 08:30:02 PDT
