In older versions of Ambertools you could run a 3drism.snglpnt calculation with a solute pdb and prmtop files, and a solute xvv file. In the most recent version of ambertools20 I cannot run these calculations without also including a rst or traj file: ERROR: a RESTART or TRAJ file is required
Here is the command I am submitting which worked fine in previous versions:
rism3d.snglpnt --pdb 0001met.pdb --prmtop gen.prmtop --closure kh --maxstep 12000 --pc+ --gf --guv 3DRISM_0001met --cuv 3DRISM_0001met --huv 3DRISM_0001met --uuv 3DRISM_0001met --xvv SPC_NaCl.xvv 2>&1 | tee rism3d.log
In the amber manual it is stated that these files are only required if a pdb file is not given. However I am receiving this error even when a pdb file is present. Does anyone know if there is a workaround to this issue or how to obtain a traj or rst file for use in a 3drism.snglpnt calculation?
Thanks in advance
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Received on Tue Feb 15 2022 - 05:00:02 PST
