Hi,
I'm sure FyD will reply at some point, but it would be more useful to show
what error JOB2-gam_m1-1-(X).log shows, as your output says:
See the file(s) "JOB2-gam_m1-1-(X).log"
Have you looked at that?
--Marc
On 6 September 2012 13:57, shomesankar bhunia <
rightclickatrighttime.gmail.com> wrote:
> Hii
> I am trying to calculate the RESP charges using RED-vIII.5. tools. but i
> am getting the following error. what I have to do. Thanks in advance.
>
>
>
> * Selected optimization output *
> GAMESS
> Optimization OUTPUT looks nice !
>
> * 1 conformation(s) selected *
>
> WARNING:
> A 2nd column of atom names is detected
> This 2nd column will be used in the PDB (& Tripos) file(s)
>
> WARNING:
> No three atom based re-orientation found in the P2N file
> Re-orientation will be done according to the GAMESS Algorithm!
>
> * Selected QM Software *
> GAMESS
>
> * Software checking *
> gamess.00.x [ OK ]
> rungms [ OK ]
> ddikick.x [ OK ]
> resp [ OK ]
>
> The Scratch directory defined for GAMESS is .
>
> Scratch directory for GAMESS [ OK ]
>
>
>
> The punch file directory defined for GAMESS is $SCR/$JOB.dat
>
> MEP(s) is/are being computed for molecule 1 ... [ FAILED ]
> See the file(s) "JOB2-gam_m1-1-(X).log"
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Received on Thu Sep 06 2012 - 06:30:03 PDT
