应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 » Gromacs/Amber/NAMD » 【求助】建配体的力场，大家都用什么方法计算电荷？
北京石油化工学院2026年研究生招生接收调剂公告
51/1返回列表
查看: 1147  |  回复: 3
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前主题已经存档。
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

楼1970-01-01 08:00:00
已阅   申请模拟EPI   回复此楼   编辑   查看我的主页

vallen

银虫 (正式写手)
我看很多文章里都用resp方法得到电荷，这个方法有什么优点吗？
amber的例子里有用am1-bcc方法的，这个方法怎么样呢？
赞一下 回复此楼
4楼2010-04-16 16:02:48
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 4 个回答

zyj8119

木虫 (著名写手)
★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+1):谢谢 2010-04-14 15:22
在GAUSSIAN里面使用CHELPG
赞一下(3人) 回复此楼
好好学习，天天向上。
2楼2010-04-14 15:17:37
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

bay__gulf

金虫 (著名写手)

刘苏州
★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+3):谢谢 2010-04-14 15:56
力场中的电荷并非原子真实的电荷, 而是根据某一计算方法得出的数值
放到整个力场参数中进行拟合得到的. 不同力场计算电荷的方法不同, 数值差别也很大
比如charmm 使用hf/6-31g* 基组下的Mullikin 电荷, 而amber 用的则是ESP.

Methodologies for Developing the Partial Charges

Now is a good time to discuss the determination of the partial charges appearing
in the topology file. Two widely used force fields are CHARMM and AMBER
– and they both use di?erent protocols to develop the partial atomic charges.

CHARMM starts with the Mullikin charges and then strategically places a
water molecule near any polar group. CHARMM’s charges are refined so that
they best reproduce the interaction energy between the water and the polar
group. To recreate these values, the partial charges of the polar group are then
altered until this interaction energy is accurately replicated with the MD sim-
ulations. Several concrete examples of this charge-fitting strategy are worked
out in Ref. [7].

AMBER, on the other hand, begins with the ESP charges and then uses a
program they distribute called RESP (for Restricted ESP). This charge-fitting
scheme replicates the electrostatic potential at a distance out from the nucleus
(much like the surface you built in the previous exercise) with only the atom
centers having charge. Of course, the electrostatic surface generated using this
methodisoftendegenerate; meaningtherecouldbemorethanonesetofcharges
that would reproduce the potential surface. To resolve this issue, it is best to
further restrict your potential surface by supplying it an initial set of charges for
the program’s iterations, or further restrictions derived from chemical insight

However they are generated, the importance of a good set of partial charges
cannot be overstated. Much of the energy (and indirectly then, the behavior)
of the system will be calculated using these values.
赞一下(3人) 回复此楼
3楼2010-04-14 15:30:37
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 4 个回答
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 311求调剂 +4 冬十三 2026-03-24 4/200 2026-03-28 13:17 by 唐沐儿
[考研] 283求调剂 +7 A child 2026-03-28 7/350 2026-03-28 12:05 by zllcz
[考研] 调剂 +3 好好读书。 2026-03-28 3/150 2026-03-28 12:04 by 王保杰33
[考研] 药学105500求调剂 +3 Ssun。。 2026-03-28 3/150 2026-03-28 11:24 by lxf170613
[考研] 292求调剂 +14 鹅鹅鹅额额额额� 2026-03-25 15/750 2026-03-28 08:45 by WYUMater
[考研] 083000学硕274求调剂 +7 Li李鱼 2026-03-26 7/350 2026-03-28 08:01 by baoball
[考研] 张芳铭-中国农业大学-环境工程专硕-298 +4 手机用户 2026-03-26 4/200 2026-03-28 07:17 by mmm just
[考研] 331环境科学与工程求调剂 +3 熠然好运气 2026-03-27 3/150 2026-03-28 04:11 by fmesaito
[考研] 283求调剂（080500） +4 A child 2026-03-27 4/200 2026-03-27 15:34 by XPU李庆
[考研] 08开头275求调剂 +4 拉谁不重要 2026-03-26 4/200 2026-03-27 14:12 by Delta2012
[考研] 316求调剂 +5 Pigcasso 2026-03-24 5/250 2026-03-27 12:10 by zhshch
[考研] 0703化学一志愿南京师范大学303求调剂 +3 zzffylgg 2026-03-24 3/150 2026-03-27 10:42 by shangxh
[考研] 316求调剂 +5 江辞666 2026-03-26 5/250 2026-03-27 08:08 by hypershenger
[考研] 071000生物学求调剂，初试成绩343 +6 小小甜面团 2026-03-25 6/300 2026-03-26 23:01 by 不吃魚的貓
[考研] 334分 一志愿武理 材料求调剂 +4 李李不服输 2026-03-26 4/200 2026-03-26 16:00 by 不吃魚的貓
[考研] 材料科学与工程 317求调剂 +4 JKSOIID 2026-03-26 4/200 2026-03-26 15:58 by 不吃魚的貓
[考研] 一志愿中南大学化学学硕0703总分337求调剂 +7 niko- 2026-03-22 7/350 2026-03-25 20:14 by qingfeng258
[考研] 290分调剂求助 +3 吉祥止止陈 2026-03-25 3/150 2026-03-25 19:58 by barlinike
[考研] 296求调剂 +4 汪！？！ 2026-03-25 7/350 2026-03-25 16:41 by 汪！？！
[考研] 318求调剂 +5 plum李子 2026-03-21 8/400 2026-03-25 09:26 by aa331100
信息提示
关闭
请填处理意见
关闭