[gmx-users] Replacing the PRODRG charges

[Mark Abraham]

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