[gmx-users] choose a force field

Justin A. Lemkul jalemkul at vt.edu
Fri May 4 18:20:58 CEST 2012

On 5/4/12 10:22 AM, Shima Arasteh wrote:
> Dear gmx users,
> Why CHARMM27 is a suitable force field for studying ion channels in membrane?

It describes both protein and lipids quite well, though from what I understand 
about CHARMM36, it is probably an even better choice.

> How can I choose the best force field in this field?

By doing lots of reading - published articles doing similar things, analysis of 
force fields (strengths and weaknesses), etc.  A few hours of reading and 
thinking will save you weeks or months of wasted time if you find out after 
doing your work that a different choice should have been made.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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