CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

[Image: see text] Proper treatment of nonbonded interactions is essential for the accuracy of molecular dynamics (MD) simulations, especially in studies of lipid bilayers. The use of the CHARMM36 force field (C36 FF) in different MD simulation programs can result in disagreements with published simu...

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Bibliografiska uppgifter
I publikationen:J Chem Theory Comput
Huvudupphovsmän: Lee, Jumin, Cheng, Xi, Swails, Jason M., Yeom, Min Sun, Eastman, Peter K., Lemkul, Justin A., Wei, Shuai, Buckner, Joshua, Jeong, Jong Cheol, Qi, Yifei, Jo, Sunhwan, Pande, Vijay S., Case, David A., Brooks, Charles L., MacKerell, Alexander D., Klauda, Jeffery B., Im, Wonpil
Materialtyp: Artigo
Språk:Inglês
Publicerad: American Chemical Society 2015
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC4712441/
https://ncbi.nlm.nih.gov/pubmed/26631602
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00935
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