并且直接将分子的拓扑结构参数信息写在了每行的后面(gmx计算时候会优先识别写在同一行后面的参数信息,比如Ambertools的tleap建模转出来的top文件中参数信息都是写在同一行后面,若是同一行没有参数信息,会从前面的力场参数比如forcefield.itp中进行检索对应的参数信息)。很方便。 ; --- ; Built RTF for LIG_corr_...
Keywords:forcefield;conformationalenergy;intermolecularinteractions; hydrogenbonding;scaledquantummechanics Introduction hisarticle,theseventhinaseries, 1 6 exam- TinestheabilityofMMFF94,MMFF94s,and sevenotherwidelyusedforcefieldstoreproduce experimentalandtheoreticalvaluesforconforma- tionalenergiesandtoproducerealisti...
This article introduces MMFF94, the initial published version of the Merck molecular force field (MMFF). It describes the objectives set for MMFF, the form it takes, and the range of systems to which it applies. This study also outlines the methodology employed in parameterizing MMFF94 and...
J Comput Chem 20:720]729, 1999Keywords: force field; base pair; delocalized trigonal nitrogen; puckeringCorrespondence to: T. A. Halgren; e-mail: halgren@merck.comThis article includes Supplementary Material available fromthe author upon request or via the Internet at ftp.wiley.comrpublicr...
关键词: force field conformational energy intermolecular interactions hydrogen bonding scaled quantum mechanics DOI: 10.1002/(SICI)1096-987X(199905)20:7<730::AID-JCC8>3.0.CO;2-T 被引量: 282 年份: 2015 收藏 引用 批量引用 报错 分享 全部来源 免费下载 求助全文 全文购买 Wiley Wiley (全网免费...
ABSTRACT: Bond-charge increments BCIs are additive parameters used toassign atomic charges for the MMFF force field. BCI parameters are classifiedparsimoniously according to two atom types and the bond order. We show howBCIs may be fitted rapidly by linear least squares to the calculated ab ...
but reproduces experimental bond lengths more accurately, in part because it was fit directly to thermally averaged experimental bond lengths; MMFF94, in contrast, was fit to (usually shorter) energy-minimum values, as is proper for an anharmonic force field intended for use in molecular-dynam...
In this work we present a new version of the DockThor molecular docking program using the MMFF94[1] force field, which uses a multi- solution [2] genetic algorithm (GA). The current version has the following features: C++ implementations; a grid construction using multi-core computer ...
Halgren TA (1996b) Merck molecular force field:II MMFF94Van der Waals and electrostatic parameter for imtermolecular interac- tion. J Comput Chem 17:520-552T.A. Halgren, "Merck Molecular Force Field: II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions", ...
T.A. Halgren, "Merck Molecular Force Field: II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions", Journal of Computational Chemistry, Vol. 17, No. 5, pp. 520-552, 1996.Merck molecular...