Re: [AMBER] problem in 3DRISM

From: David A Case <>
Date: Fri, 7 Aug 2020 11:18:15 -0400

On Fri, Aug 07, 2020, angad sharma wrote:

>I am trying to run the 3D-RISM calculations using rism3d.snglpnt to
>calculate free energy, i got trajectory file of 1000ns from that i had to
>a take 10 frames between 50-100ns. The protein has +26 unit of charge.
>>parm AB.prmtop
>>trajoout 10snapshot.pdb
>>parmwrite out 10snapshot.prmtop

After you strip solvent, you no longer have a periodic simulation. Use
the "nobox" option on the trajout commands to remove periodicity.


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Received on Fri Aug 07 2020 - 08:30:03 PDT
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