Dear amber users,
I am currently trying to calculate resp charges for an optimized
molecule. Although there are valuable explanations on this subject in
AmberTools manual (espgen,repsgen,and related parts), unfortunately i
could not find even a single comment about the usage of gamess or
pcgamess(firefly) output files for resp calculation. I should say i
used RED3-Tools first but i want to constraint some of the charges on
specific atoms and this doesn't look like possible with RED3-Tools. I
also tried a couple of shell scripts for extracting esp input from the
output file but non of them worked. Now, i really don't know how i can
create this input file. So, any help on this will be greatly
appreciated...
thank you so much
peker milas
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Received on Fri May 07 2010 - 06:30:03 PDT
