[AMBER] a question about resp restraints strength

From: Bahaa Mostafa <bmostafa.sci.cu.edu.eg>
Date: Wed, 13 Jul 2016 14:40:44 +0200

Dear amber users,
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 ,

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Received on Wed Jul 13 2016 - 06:00:04 PDT
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