Dear amber user and developer
I am doin qmmm simulation. I'd like to mask atom rather than residue. Here
is list of atoms from my pdb file:
:
ATOM 935 CG ASP 61 -4.452 12.837 -8.642 1.00 0.00
ATOM 936 OD1 ASP 61 -5.589 12.636 -8.154 1.00 0.00
ATOM 937 OD2 ASP 61 -3.962 13.964 -8.866 1.00 0.00
I've been read in page 91 manual of Amber 10. we can use iqmatoms to mask
our QM region.
So I do like this :
iqmatoms='.935,936,937',
My question is :
1. Is this correct or not ?
2. How to calculate qmcharge according my QM definiiton? as I know that
charge of C is 0, O is -2, so total charge is -4, right or wrong ?
Thank you verymuch for your help.
regards
setyanto tri wahyudi
ITB-Biokimia
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Received on Thu Apr 14 2011 - 21:30:02 PDT
