Dear AMBERI have a doubt about my RESP charge generation and hope someone could help me.I want to calculate the RESP charge of a phenol with EP on oxygen atom. I have used the following resp.in
Phenol-EP &cntrl nmol=1, ihfree=1, iqopt=1, &end 1.0 PhenolEP 0 13 6 0 1 0 6 0 1 0 6 0 1 0 6 3 1 4 6 1 1 2 6 0 8 0 1 0 0 0
Here, I did only one step because there is no methyl groups, used the default qwt value (0.0005) and made constrains on similar atoms to be charge equally.Is that right?Sorry for any inconvenience but I always use RED program, but it does not support EP.Thanks in advance;W. Flak
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Received on Sun May 23 2010 - 15:30:03 PDT
