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Automatic GROMACS Topology Generation and Comparisons of Force Fields for Solvation Free Energy Calculations
KTH, School of Engineering Sciences (SCI), Theoretical Physics. KTH, Centres, SeRC - Swedish e-Science Research Centre.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical & Computational Biophysics. KTH, Centres, SeRC - Swedish e-Science Research Centre. Center for Biomembrane Research, Stockholm University, Sweden .ORCID iD: 0000-0002-2734-2794
2015 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 119, no 3, 810-823 p.Article in journal (Refereed) Published
Abstract [en]

Free energy calculation has long been an important goal for molecular dynamics simulation and force field development, but historically it has been challenged by limited performance, accuracy, and creation of topologies for arbitrary small molecules. This has made it difficult to systematically compare different sets of parameters to improve existing force fields, but in the past few years several authors have developed increasingly automated procedures to generate parameters for force fields such as Amber, CHARMM, and OPLS. Here, we present a new framework that enables fully automated generation of GROMACS topologies for any of these force fields and an automated setup for parallel adaptive optimization of high-throughput free energy calculation by adjusting lambda point placement on the fly. As a small example of this automated pipeline, we have calculated solvation free energies of 50 different small molecules using the GAFF, OPLS-AA, and CGenFF force fields and four different water models, and by including the often neglected polarization costs, we show that the common charge models are somewhat underpolarized.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2015. Vol. 119, no 3, 810-823 p.
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-165234DOI: 10.1021/jp505332pISI: 000351329400020PubMedID: 25343332Scopus ID: 2-s2.0-84921510376OAI: oai:DiVA.org:kth-165234DiVA: diva2:809734
Note

QC 20150505

Available from: 2015-05-05 Created: 2015-04-24 Last updated: 2017-12-04Bibliographically approved

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