Dear Users
I m using tutorial A1 for deriving charge. I optimized my structure using GAMESS-US. Now I m trying to calculate ESP using the esp.sh which is in the tutorial but the command doesnt work for my system as I dont have XL fortran. I m using linux with f77. Any suggestion or idea to modify this scripts for my usage. I m new in programming and I ll be appreciated any help. Thank you so much in advance.
#!/bin/csh
xlf /usr/local/apps/amber8/src/resp/readit.f
grep "Atomic Center " $1 > a
grep "ESP Fit" $1 > b
grep "Fit " $1 > c
./a.out
rm -f a b c a.out readit.o
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Received on Wed May 20 2009 - 17:33:51 PDT
