[AMBER] CHARMM36 force field

From: Shanghaitech University WuMeng <wumeng.shanghaitech.edu.cn>
Date: Thu, 9 Feb 2017 21:08:38 +0800

Dear All,
  I am working on a membrane protein(GPCR) simulation with Amber. I have researched some literature before and found that the charmm force field such as CHARMM36 force field was commonly used in the membrane protein MD simulations. I have read this paper http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00935 , in this paper it said "the use of the C36 lipid FF in AMBER (versions 14 and earlier) may not agree with CHARMM/NAMD to the degree obtained with programs that contain the force-based switching function for the LJ potential". The Amber version in our lab is 14 exactly, so what should I do if I want to apply CHARMM36 force field to my simulation. Actually I am not sure if the charmm force field is necessary for membrane protein MD simulation or not, maybe the lipid14 force field is also OK! Any suggestions would be greatly appreciated.Thank You Very Much!

Wu Meng
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Received on Thu Feb 09 2017 - 05:30:03 PST
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