Re: [AMBER] a question about resp restraints strength

From: FyD <>
Date: Fri, 15 Jul 2016 19:22:13 +0200

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.

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

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Received on Fri Jul 15 2016 - 10:30:03 PDT
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