Initially, we were using amber 12 for 3D-RISM calculation using
*rism3d.snglpnt.MPI
command*.
Then, we have updated the amber12 software to amber20. We have tried to run
the following script for 3d rism calculation-
*rism3d.snglpnt.MPI --pdb pdbname --prmtop parameterfie --closure kh
--buffer -1 --solvcut 32 --verbose 2 --xvv SPC-1D.xvv --solvbox
128,128,128 --ng 256,256,256 --grdspc 0.5,0.5,0.5 > logfile*
the SPC-1d.xvv file is generated using 1D RISM.
The following error is coming: *ERROR: a RESTART or TRAJ file is required*
*In the amber20 manual, it is written the required inputs are "pdb file,
prmtop file and xvv file". *
So my query is (a) why is this error coming?
(b) If a restart file has to be used, which restart file should I use? (as
I have tried with the initial restart file that is generated during system
preparation: in that case the system is reading coordinates from the
restart file whatever the pdb is given, and the output is similar for
different pdbs.)
(c) If a traj file has to be used, which traj file should I use?
*Priya Dey*
*Research Scholar*
*c/o Prof. Parbati Biswas*
*Department of Chemistry *
*University of Delhi*
*Delhi,110007*
*India*
*Contact Number-8010903736*
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Received on Tue Jul 20 2021 - 00:00:02 PDT
