[gmx-users] gromos parameterisation in OPLS

ANINDITA GAYEN aninditagayen at yahoo.co.in
Mon Jun 16 17:36:19 CEST 2008


I came to know from the mailing list that if i only change the atomtype in the output itp file of PRODRG2 and put the charges as optimised by Gaussian; provided i include #include ffoplsaa.itp in the .top file of the new molecule and just keep the atom mumbers in [bonds], [pairs], [angles] and [dihedrals] as found in the the all atom pdb of PRODRG2, the resultant top file will be a top file in OPLS format. It was also stated there in the mailing list that for the atom numbers mentioned the opls staff will put the parameter values necccesary for the [bonds], [angles] etc.

Is the approach right? 

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