[gmx-users] using dummy atoms

Sat Apr 5 18:17:49 CEST 2008

dear gmx-users,&nbsp; 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&nbsp;&nbsp; HYD&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;2[ atoms ]; nr type resnr residue atom cgnr charge mass#ifdef _FF_OPLS 1 opls_966 1&nbsp;&nbsp;&nbsp;&nbsp; HYD&nbsp;&nbsp;&nbsp;&nbsp; H1 &nbsp;1&nbsp;&nbsp;&nbsp; 0.4752 opls_967 1&nbsp;&nbsp;&nbsp;&nbsp; HYD&nbsp;&nbsp;&nbsp;&nbsp; H2&nbsp; 1&nbsp;&nbsp;&nbsp; 0.4753 opls_968 1&nbsp;&nbsp;&nbsp;&nbsp; HYD&nbsp;&nbsp;&nbsp;&nbsp; DH&nbsp; 1&nbsp;&nbsp; -0.950#endif[dummies2];Dummy from from funct &nbsp;a&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; 0.07will this itp file work for me.kindly suggest me.Vipul
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