AMBER Archive (2005)

Subject: AMBER: Any way to get different charge on same type atom

From: Jianzhong Liu (zhong_at_udel.edu)
Date: Wed Nov 30 2005 - 17:07:28 CST


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
---------------------------------------
Vita Brevis, Ars Longa

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu