[AMBER] Question about chemical reaction in vacuum with adding an extra reaction field (Specify dielectric constant in vacuum)

From: 王婷婷 <ttwang.mail.dlut.edu.cn>
Date: Thu, 11 Apr 2019 09:03:59 +0800 (GMT+08:00)

Dear all,


I want to evaluat the effect of polarity of organic solventon chemical reaction, and I put the reactants in vacuum with an extra reaction field, which set the igb=6(vacuum) and dielc=78(an extra reaction field)in Amber input file.


Does it work to evaluat the effect of polarity of organic solvent on chemical reaction?
If not, how can I separate the effect of polarity of organic solvent on reaction?


All the best,
Tingting Wang



------------------------------------------------------------------------------------
王婷婷
大连理工大学工业生态与环境工程教育部重点实验室
 地址:辽宁省大连市甘井子区凌工路2号 环境楼
 邮编:116024
 电话:183-4223-5107
 Tingting Wang
 Key Laboratory of Industrial Ecology and Environmental Engineering (MOE) , CHINA
 School of Environmental Science and Technology, Dalian University of Technology Dalian, CHINA

116024,P. R.
 Phone Number: +86 183-4223-5107

 E-mail: ttwang.mail.dlut.edu.cn
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 10 2019 - 18:30:03 PDT
Custom Search