Quoting Vlad Cojocaru <Vlad.Cojocaru.eml-r.villa-bosch.de>:
> I have just posted an email to the amber list (message below).
> However, I figured out that you are the best person to ask for help. As
> I said in that message, I believe REDII has a problem in reading GAMESS
> (version June 2005) output and creating the espot file (RED II lines
> 1047 to 1089). I am attaching to this e-mail the GAMESS EP output and
> the pdb file that I used to input in RED II. I believe that RED II
> doesnt match properly the EP in GAMESS output but I didnt want to modify
> the code myself because I was afraid to not mess up the whole program.
Please ask your questions in the AMBER mailing, and yes can send me your files
to my personal address...
In the GAMESS MEP input you find these keywords:
$ELPOT IEPOT=1 WHERE=PDC OUTPUT=BOTH $END
$PDC PTSEL=CONNOLLY CONSTR=NONE $END
OUTPUT=BOTH means that the MEP is printed in the .log & PUNCH files...
But R.E.D. converts the GAMESS MEP to the RESP format using the PUNCH file (or
..dat file) and _not_ the .log file: You sent me the .log file, which is in fact
not used by R.E.D. ;-)
You have to modify the GAMESS "rungms" file to make GAMESS write its PUNCH file
in your _scratch_ directory... R.E.D. moves the PUNCH file from this scratch
directory, and then uses it (or vis-versa...). For this, please read the
R.E.D.-II manual pages 7-8, i.e. "Remark regarding the use of GAMESS with
R.E.D.":
Tell me if this solves your problem...
Regards, Francois
> " Dear Amber users,
> I am trying to make RED II work with GAMESS and I managed to do it
> until the last step (resp). So, the GAMESS job of calculating the EP
> works fine but somehow the espot file that is created from the GAMESS
> output looks strange (meaning is very short in comparison to all espot
> files created with Gaussian) and the result is that all calculated
> charges are 0.
> My guess is that RED has a problem in extracting the EP from the
> GAMESS output. Has any of you encounter such a problem? If yes, I would
> appreciate any advice.
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Received on Fri Nov 18 2005 - 12:53:00 PST
