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 ant 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 0.4752 opls_967
1 HYD H2
1 0.4753 opls_968 1
HYD DH 1 -0.950#endif[dummies2];Dummy
from from funct a 3
1 2 1 0.07will this itp
file work for me.kindly suggest me.Vipul
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