24小时热门版块排行榜

>论坛更新日志 (4213)
>导师招生 (559)
>虫友互识 (369)
>文献求助 (285)
>招聘信息布告栏 (229)
>博后之家 (146)
>硕博家园 (123)
>休闲灌水 (122)
>学术会议 (106)
>考博 (87)
>论文投稿 (64)
>教师之家 (56)
>考研 (42)
>论文道贺祈福 (41)
>公派出国 (41)
> (24)

返回列表

fwang2011

金虫 (小有名气)

应助: 1 (幼儿园)
金币: 1682.9
红花: 1
帖子: 57
在线: 21.7小时
虫号: 1356013
注册: 2011-07-26
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] how to prepare the long chain input & how to get the optimized structure

I'm very new to GAMESS.

I'm learning how to work w/ GAMESS. Here are my two questions.
(1) how to get the resulting structure after optimization on an input

Everytime when I read in the *.dat by MacMolPlt, I only see the very
initial input. But I want to view the optimized structure.

How to do it?

(2) I learned how to prepare a simple (in some sense, like h2o, ch4,
etc) structure by MacMolPlt, but I didn't find any hints on how to
prepare a chain structure, such as CH3(CH2)100CH3.

Any suggestions?

Thank you very much.

回复此楼