Dear Francois,
you have given me a potential answer for my question, i know that some of
resp options significantly affect the end results, i will try to find a
suitable set of them, but i want to stress out that the main problem is
that different restraint strengths result in not significantly different
charges like those listd below for pyrrolidine
mk (q0) qwt=0 qwt=0.0005 qwt = 0.001
-0.00989 -0.009890555 -0.007905866 -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 -0.014139331 -0.014252907 -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 -0.811833789 -0.810768214 -0.809735052
0.395802 0.395801441 0.39564786 0.395497222
with the following controls for one stage:
ich = 0
nmol = 1
IQOPT = 1
irstrnt = 1
ihfree = 1
qwt = listed in the table
the standalone versions released at
http://q4md-forcefieldtools.org/REDServer-Development/resp/ is a great gift
for me, thank you,
i compiled versions 1 and 2 successfully, but the error message "a.exe is
not a valid Win 32 application." appears when running the executable of
resp.f (either version)
i'm working on solving this problem,
thanks in advance
On Fri, Jul 15, 2016 at 7:22 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Bahaa,
>
> Just run RED Server Dev + PyRED on methanol for instance and you will
> get default options is resping and corresponding inputs...
>
> if you download the resp version from q4md-forcefieldtools, new
> features were incorporated in the source code.
> http://q4md-forcefieldtools.org/REDServer-Development/resp/
>
> regards, Francois
>
>
> > 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.
> actually
> > i am failed to compile the whole program so i composed a simpler version
> > from the original resp, this was done by collecting the subroutines which
> > are required for the fitting process in one file, i mad sure that this
> file
> > works properly by matlab calculations in parallel to each step even the
> > step of LU decomposition, employed for these tests were the methanol and
> > pyrrolidine molecules,
> > everything is ok in the simple version except that the strength of the
> > restraint seems to be not in effect, for example, a strength of 0.0005 au
> > produced a shift of 0.001 e from the unrestrained esp fit for few atoms,
> > and a strength of 0.001 au produced a shift of 0.003 e.
> >
> > these controls were used in all cases
> > ich = 0
> > nmol = 1
> > IQOPT = 2
> > irstrnt = 1
> > ihfree = 0
> > qwt = 0.001d0
> > by the way one stage-runs were used
> >
> > i don't know where, the problem, if existing, is supposed to be, is it in
> > the protocol of fitting or in my version, hope not,
> > now if any one could, kindly, help me or send me an executable (.exe) for
> > the freely downloadable version of resp
> >
> > kind regards ,
> > Bahaa
>
>
>
>
> F.-Y. Dupradeau
> ---
> http://q4md-forcefieldtools.org/FyD/
>
>
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>
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Received on Sat Jul 16 2016 - 10:00:02 PDT
