Thanks, David. This trick works! (also need to set ntb=2)
Shiang-Tai
David A. Case wrote:
>On Fri, Oct 24, 2003, Shiang-Tai Lin wrote:
>
>
>
>>I am wondering if it's possible to have the pressure calculated
>>when using NVT or NVE ensembles. I am currently using Amber7
>>and could not find an answer from FAQ and the manual. Thanks.
>>
>>
>
>You can "trick" the program to compute the pressure in NVE or NVT by asking
>for constant pressure (ntp=1) but setting taup to 999999. This will then
>compute and report the pressure, but not do any volume scaling.
>
>..good luck...dac
>
>
>
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Received on Mon Oct 27 2003 - 17:53:01 PST
