Hello,
The HEME parameters in the Manchester database are updated.
Use the parameters by Cheatham et al
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3242737/
Best Regards
Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
W www.elvismartis.in
Skype. adrian_elvis12
-----Original Message-----
From: Abhilash J [mailto:md.scfbio.gmail.com]
Sent: Monday, March 06, 2017 2:04 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] prepare prepin file from MCPB results
Hi everyone,
I need to make one prepin file and one frcmod file for HEME, like the one in Bryce database of AMBER parameters (
http://personalpages.manchester.ac.uk/staff/Richard.Bryce/amber/cof/heme_all.in).
I was able to prepare the HEME group as mentioned in MCPB tutorial (
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm). I am attaching the mol2, frcmod and other relevent files generated. I want to understand how i can prepare prepin and frcmod files joining the mol2 files of HEME ring and Iron.
I tried using parameters from Bryce database but it is giving error when i load them in tleap
Regards
Abhilash
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Received on Mon Mar 06 2017 - 03:00:02 PST
