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 > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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