[gmx-users] Replacing the PRODRG charges

Lucio Ricardo Montero Valenzuela lucioric at ibt.unam.mx
Thu Jun 4 08:24:32 CEST 2009

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?.

Lucio Ricardo Montero Valenzuela
Instituto de Biotecnologia, UNAM
Departamento de Biologia Molecular de Plantas
Av. Universidad 2001, Col. Chamilpa
Cuernavaca 62210

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