AW: Generating force field for novel molecules

From: Norman Geist (
Date: Thu May 24 2012 - 00:15:11 CDT

Hi Mohammad,


for which force field you want to generate these parameters, that’s really important, as the procedure is mostly different. For amber one could easily use Gaussian or Games or the RED SERVER which provide both, and then put it through antechamber afterwards. For charmm there’s a different procedure. But I think you would find many tutorials for that on the net. If you already know that all, and the problem is about this special kind of molecules, please tell what the problem with it really is.


Norman Geist.


Von: [] Im Auftrag von MOHAMMAD JAVAD AGHAEI
Gesendet: Mittwoch, 23. Mai 2012 10:17
Betreff: namd-l: Generating force field for novel molecules


​Hi all

Does anyone have any experience in generating force field parameters for novel small molecules (e.g. morphine) using quantum mechanics softwares (semi-empirical or ab-initio).
If so, it would be so nice of them to share their experience.

Best Regards
Mohammad Javad Aghaei
AmirKabir University of Technology
Tehran, Iran

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