Dear Weikuo,
You computed a MEP using MP2/6-31G*; this is not what should be used
for the Amber additive FF.
> Thanks for you kindness! You really help me a lot.
> Now I have a question, would you be so kind as to help me?
I always try to help when I can...
> I am using antechamber program to process gaussian output file to get
> the ESP fit charge, and my commands are as follows:
>
> antechamber -i C2mp2sp.log -fi gout -o c2.prepin -fo prepi -c resp -s 2
I am not an Antechember developer and I do _not_ support this code; So
please send such a request in the Amber mailing list and not as a
Private assistance of R.E.D. Server...
> The commands tell the antechamber to read in a gaussian output file
> (C2mp2sp.log) and output a series of files. And the content that I
> need is in "punch" or "qout" file.This is certainly right.
> But When I read carelly the "punch file",part of the content as follows:
> Point charges before & after optimization
> NO At.No. q0 q(opt) IVARY d(rstr)/dq
> 1 6 -0.143624 -0.143624 -99 0.005714
> 2 6 -0.198519 -0.198519 -99 0.004499
> 3 6 0.003346 0.003346 -99 0.009994
> 4 7 0.082642 0.082642 -99 0.007708
> 5 1 0.238026 0.238026 -99 0.000000
> 6 1 0.263301 0.263301 -99 0.000000
> 7 1 0.242018 0.242018 -99 0.000000
> 8 6 -0.170457 -0.154187 0 0.005441
> 9 1 0.123527 0.126479 0 0.000000
> 10 1 0.134254 0.126479 9 0.000000
> 11 1 0.137214 0.126479 9 0.000000
> The colume of "q(opt)"is what I need,but some value of "IVARY" is -99,
> which means "current charge frozen at initial stage value".This is not
> what I want, I want the values of "IVARY" are 0 or n,but not -99. That
> is to say, I don't want to frozen the charge. But I don't know how to
> achieve this, could you help me?
-99 and -1 mean the same in a RESP input.
a RESP charge fit is performed in two steps; see:
http://q4md-forcefieldtools.org/Help/From-The-Web/Data-RED/input1_m1
http://q4md-forcefieldtools.org/Help/From-The-Web/Data-RED/input2_m1
regards, Francois
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Received on Mon Nov 05 2012 - 12:30:04 PST
