Hello David,
What I am trying to do is to compare the MD running for one molecule in vacuun using PME between AMBER and Gromacs. Thanks a lot.
Best regards,
======= At 2006-09-11, 11:59:45 you wrote: =======
>On Mon, Sep 11, 2006, Jianhui Tian wrote:
>>
>> I run Sander to do MD for one molecule in vacuun using PME.
>
>As you found out, you cannot do this in Amber, at least without some code
>hacks. It is not clear what you are trying to accomplish here. Maybe if you
>gave your reasons for wanting to do this, we could point to something else
>that might work.
>
>...dac
>
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Jianhui
tianj.rpi.edu
2006-09-11
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Received on Wed Sep 13 2006 - 06:07:10 PDT
