[gmx-users] Help needed with ACPYPI

sunita gupta sunita.bio at gmail.com
Tue Jul 20 12:38:44 CEST 2010

Hello all

I want to study protein-ligand using OPLS ff of Gromacs. For Ligand topology
preparation, I am using ACPYPI where I am getting "9 opls_x     1   <1>
C9__    9     0.056600      0.00000 ; qtot -0.253" in .itp file of ligand.
And thus, atomtype opls_x is not recognised which leads to falal error....

This C9 is of the form R1=C9H-R2 for which I also searched the ffoplsaa.atp,
but did not get any luck.

Hope I made myself clear..
Any help will be highly appreciated.

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