24小时热门版块排行榜

>论坛更新日志 (3378)
>虫友互识 (270)
>导师招生 (213)
>文献求助 (146)
>考研 (109)
>公派出国 (74)
>招聘信息布告栏 (55)
>硕博家园 (53)
>考博 (45)
>博后之家 (43)
>论文投稿 (42)
>休闲灌水 (34)
>基金申请 (22)
>教师之家 (20)
>无机非金属 (18)
>找工作 (16)

南方科技大学公共卫生及应急管理学院2026级博士研究生招生报考通知（长期有效）

返回列表

【奖励】本帖被评价6次，作者gromacs增加金币 6 个

当前主题已经存档。

gromacs

银虫 (正式写手)

应助: 4 (幼儿园)
贵宾: 0.005
金币: 640.1
帖子: 373
在线: 144.5小时
虫号: 435033

[资源] 【分享】topolbuild1.2

REVISIONS:
Oct. 7, 2008: Version 1.2:  Corrected improper dihedrals determination.
            Added gromacs united atoms force fields, along with some
            required atom type definition files and parameters files.
            Atom type definition files and parameter files are included
            for gmx43a1, gmx43a2, gmx43b1, gmx45a3, gmx53a5, and gmx53a6.
            Only the table for gmx53a6 has received any checking. All
            of these tables are incomplete and to be considered
            experimental. As with any automatic system for parameterization,
            careful examination and editing of the results is required
            to generate a well-behaved final topology.
            Added glycam force fields option and ATOMTYPE_GLYCAM.DEF.
            The glycam option is experimental and may not give a correct
            result.
            Added option to prune excess dihedral angles.
            Added conversion of some ring planarity dihedral angles
            to be output in the topology as improper dihedral angles.
            Added an internal adjustment to correct for the problem
            of programs other than Sybyl generating larger charges
            than those from the standard Sybyl residue dictionary
            and charge generation methods.
            Altered topology outputs to allow for various types of
            bond, angle, and dihedral angle parameters.
            Made changes to antechamber data tables to correct for
            problems related to gromacs case insensitivity and for the
            absence of some atom type combinations in the original
            force field parameters.

from: http://www.mdbbs.org/viewthread.php?tid=7264
http://www.mdbbs.org/viewthread.php?tid=7264

[ Last edited by mingdong on 2009-9-15 at 09:24 ]

回复此楼