vips g wrote:
dear gmx-users
I want to simuate the hydrogen gas as a three point molecule
with two hydrogen atoms and a dummy atom placed at their midpoint. the
charge on the h atoms is 0.475 and that on dummy atom is -0.950.
I am trying to make a "hydrogen.itp" file.
[ moleculetype ]
; molname nrexcl
HYD 2
[ atoms ]
; nr type resnr residue atom cgnr charge mass
#ifdef _FF_OPLS
1 opls_966 1 HYD H1 1 0.475
2 opls_967 1 HYD H2 1 0.475
3 opls_968 1 HYD DH 1 -0.950
#endif
[dummies2]
;Dummy from from funct a
3 1 2 1 0.07
will this file work for me.
you probably want 0.5 iso 0.07
can any1 suggest me about this problem.
Thanks
Vipul
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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