[gmx-users] using dummy atoms

vips g vipul_indian at rediffmail.com
Sat Apr 5 18:48:51 CEST 2008


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 nrexclHYD            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   &nbs
 p; 1      0.07will this file work for me.can any1 suggest me about this problem.Thanks Vipul
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