> Not sure what you mean by "the freely downloadable version of resp". Resp
> is a part of AmberTools16, which is available with no license fee.
i am new to resp, i just found a RESP package by google, i'll try to find
that part of AmberTool16
> People on the mailing list are not going to be able to offer much
debugging
> help for a program you wrote yourself.
yes, i just want to let the list know that i'm not using the original
version of RESP but rather simply collecting the important subroutines in
one script such that i succeeded to compile
> If you
> have problems with that version, try to create a simple example that
> illustrates the problem.
the original problem is i can't compile that version i have found, so i'm
not able to create an example,
below are the results i have obtained for qwt = 0 , qwt = 0.0005 and qwt =
0.01 fits compared to the mk esp charges, RMSE for each set is illustrated
at the end
======================================================
eps | 0 | 0.0005 |
0.001
======================================================
-0.00989 | -0.00989055 | -0.00790586 | -0.006100258
0.009841 | 0.009839467 | 0.010155813 | 0.010509111
0.109525 | 0.109527636 | 0.107825736 | 0.106155742
0.116778 | 0.116779355 | 0.114324612 | 0.112002456
0.003855 | 0.003855519 | 0.00337179 | 0.002933772
0.001553 | 0.001553338 | 0.001098908 | 0.000690422
0.011661 | 0.011660978 | 0.011610275 | 0.011555861
-0.01414 | -0.01413933 | -0.01425290 | -0.01436943
0.074545 | 0.074544266 | 0.074959384 | 0.075366308
0.023573 | 0.023572687 | 0.024044117 | 0.024503789
0.061558 | 0.061557945 | 0.062094701 | 0.062603702
0.027171 | 0.027171044 | 0.027793792 | 0.028386356
-0.811833 | -0.81183378 | -0.81076821 | -0.809735052
0.395802 | 0.395801441 | 0.39564786 | 0.395497222
======================================================
RMSE | 3.72E-06 | 0.004 |
0.0077
=======================================================
as can be seen, the perfect agreement of the unrestrained (qwt = 0) fit
with the mk esp fit charges implies that the simplified version is working
properly, however, still not sure about its capability to use restraints in
fitting, hope the problem be somewhere other than the simple version
kin regards
bahaa
On Thu, Jul 14, 2016 at 1:26 PM, David A Case <david.case.rutgers.edu>
wrote:
> On Wed, Jul 13, 2016, Bahaa Mostafa wrote:
>
> > i'm trying to get the partial charges for some small molecules, I do
> not
> > have AMBER and I am using the freely downloadable version of resp.
>
> Not sure what you mean by "the freely downloadable version of resp". Resp
> is a part of AmberTools16, which is available with no license fee. If you
> have problems with that version, try to create a simple example that
> illustrates the problem.
>
> > i am failed to compile the whole program so i composed a simpler version
> > from the original resp,...
>
> People on the mailing list are not going to be able to offer much debugging
> help for a program you wrote yourself.
>
> ...good luck....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Jul 14 2016 - 06:00:03 PDT
