Amber
Hello.
I want to know the method of calculation of RESP Charge.
I used G09 and Amber.
I read this at
http://ambermd.org/antechamber/ac.html#respgen
respgen -i sustiva.ac -o sustiva.respin1 -f resp1
respgen -i sustiva.ac -o sustiva.respin2 -f resp2
resp -O -i sustiva.respin1 -o sustiva.respout1 -e sustiva.esp -t qout_stage1
resp -O -i sustiva.respin1 -o sustiva.respout1 -e sustiva.esp -q qout_stage1 -t qout_stage2
antechamber -i sustiva.ac -fi ac -o sustiva_resp.ac -fo ac -c rc -cf qout_stage2
So I can get the RESP Charge in the sustiva_resp.ac file.
But I don't know about the exact RESP Charge Formula.
I read paper about RESP Charge, but I don't understand meaning of the number in sustiva.respout2 file.
There is
no. At.no. q(init) q(opt) ivary d(rstr)/dq
1 6 0.185395 0.180850 0 0.004839
2 1 0.062860 0.030347 0 0.000000
3 1 0.011797 0.030347 2 0.000000
4 1 0.011837 0.030347 2 0.000000
5 8 -0.715160 -0.715160 -99 0.001385
6 1 0.443270 0.443270 -99 0.000000
This is RESP Charge of the methanol.
I know q(init) means the result of the first fitting and q(opt) means the result of second fitting(RESP Charge).
But I don't know the meaning of ivary and d(rstr)/dq.
As the paper written by bayly, there is a penalty function, but I don't know the exact formula using in the Amber.
In the Amber, is a simple harmonic form used? or a hyperbolic form?
If Amber is using harmonic form, is a target charge is Mulliken Charge? or 0? or Amber94 Charge?
Best Regard.
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Received on Sat May 24 2014 - 09:00:03 PDT
