Hi everyone,
I was wondering if somebody could help me with this issue:
I’m going through the tutorial of performing 3D-RISM calculations to perform water placement around a residue. When I execute my 3D-RISM script, I see my parm file is read, but it ends with this error:
At line 293 of file rism3d_solvent_c.F90 (unit = 10)
‘: No such file or directory open file ’ /home/fho/Amber/amber16/3-Solvent/SPC_NaCl.xvv
3D-RISM script:
#!/bin/bash
rism3d.snglpnt --pdb /home/fho/Amber/amber16/2-Leap/T1p1aa.pdb --prmtop /home/fho/Amber/amber16/2-Leap/T1p1aa.prmtop --closure kh --guv T1p1aa --xvv /home/fho/Amber/amber16/3-Solvent/SPC_NaCl.xvv
I’ve tried to move the .xvv file to the directory of the script, yet this yields the same result.
I also performed a ‘make test’ command to see if Ambertools17 was installed correctly, which it was.
I appreciate any recommendation.
Best wishes,
Fabian
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Received on Thu Apr 12 2018 - 01:00:02 PDT
