I don't find any error in the script. There may be some error either in the
path of .xvv file or in .xvv file.
On Thu, Apr 12, 2018 at 1:19 PM, Fabian Herrera Olivares <
Fabian.Herrera.Olivares.hotmail.com> wrote:
>
>
> 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 - 05:00:04 PDT
