AW: Reg: QM/MM calculations in NAMD

From: Norman Geist (
Date: Mon Nov 10 2014 - 08:12:44 CST

As far as I know, NAMD doesn’t have this feature. Look around for some other code.


Norman Geist.


Von: [] Im Auftrag von Akshay Bhatnagar
Gesendet: Montag, 10. November 2014 14:06
Betreff: namd-l: Reg: QM/MM calculations in NAMD


Dear all


Can anyone please tell me how can i perform QM/MM calculation for my system (pdb file with cystine as solute and remaining part of micro-environment around that cystine as solvent ). I don't know how to prepare the input file and how ti run it in NAMD.


Please help!!

With Regards

Akshay Bhatnagar

PhD Student

BITS Pilani Hyderabad Campus


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