ligands parameters

From: carlos alberto gueto tettay (
Date: Fri Dec 21 2007 - 08:42:15 CST

Hi everybody... I'm Carlos Gueto and I'm new in NAMD MD..... I'm trying to make a complex MD but the program said that my ligand isn't parametrized so I follow the instructions to performe a QM calculation using this parameters in the input file:

 #p RHF/6-31G* Opt=(Redundant,maxcycle=90) NoSymm Pop=(ESP,NPA) IOp(6/3
 3=2) SCF=Tight

I have the output file from the QM calculation but I don't what do now... can somebody help me?

I appreciate that you can write step by step what is next

thanks for your time


Carlos Gueto
Grupo de Quimica Cuantica y Teorica
Universidad de Cartagena
Cartagena, Colombia
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