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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Bibliografiske detaljer
Udgivet i:J Chem Theory Comput
Main Authors: 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
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2015
Online adgang: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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