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
>>trajin prod.nc
>>strip:WAT
>>strip:Na+
>>strip>Cl-
>>trajout newtraj.nc
>>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.
....dac
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Received on Fri Aug 07 2020 - 08:30:03 PDT
