[gmx-users] Replacing the PRODRG charges

Lucio Ricardo Montero Valenzuela lucioric at ibt.unam.mx
Thu Jun 4 19:14:10 CEST 2009

The target forcefield will be G43a1. But I would move to more recent
versions of GROMOS 53a5 or 53a6.
El jue, 04-06-2009 a las 16:29 +1000, Mark Abraham escribió: 
> Lucio Ricardo Montero Valenzuela wrote:
> > I want to run a MD in an unparameterized molecule similar to adenine. I can get
> > the approximated parameters in PRODRG. But I have read that PRODRG not always
> > give the correct charge. Is it a good idea to replace that charges using the
> > charges given with the R.E.D.vIII using ESP-A1 (suitable for AMBER, GLYCAM and
> > OPLS forcefields)?. Or will it be mixing forcefields?.
> That depends on your target forcefield for your MD.
> Mark
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