Dear Users,
I performed RESP charge derivation of a negative Gly with structure HN(-)-CH2-COO(-) with total charge -2.
But the RESP always give me same charge on carbon, like following,
no. At.no. q(init) q(opt) ivary d(rstr)/dq
1 7 -0.879760 -0.879760 -1 0.001129
2 6 0.134483 0.134483 -1 0.005967
3 1 -0.060721 -0.060721 -1 0.000000
4 6 0.134483 0.134483 -1 0.005967
5 1 -0.060721 -0.060721 -1 0.000000
6 1 -0.060721 -0.060721 -1 0.000000
7 8 -0.603522 -0.603522 -1 0.001635
8 8 -0.603522 -0.603522 -1 0.001635
But I think the charge on Carbon atom should be different. Are there any ways to get different charge on these same type atoms.
Jianzhong Liu
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Vita Brevis, Ars Longa
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Received on Wed Nov 30 2005 - 23:53:01 PST
