[AMBER] problem in 3DRISM

From: angad sharma <angadsharma54.gmail.com>
Date: Fri, 7 Aug 2020 19:02:51 +0530

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 <http://md100ns.nc/> 5001 10000 500
>trajout newtraj.nc <http://dnanew.nc/>
>trajoout 10snapshot.pdb
>parmwrite out 10snapshot.prmtop

And the command for 3d rism is :
rism3d.snglpnt --pdb 10snapshot.pdb --prmtop 10snapshot.prmtop --closure
KH --buffer 45.0 --xvv ../1drism/SPC_NaCl.xvv

it is giving some error i m trying to figure out but could not solve it
 the error:
Error: rism>0 is incompatible with periodic boundary conditions.
Error: To use this method set IFBOX in the PRMTOP file to 0.
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Received on Fri Aug 07 2020 - 07:00:02 PDT
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