[gmx-users] the influence of the frozen wall during the adsorption

[张明敏]

Dear all;

Recently, I am doing a simulation of graphite adsorption on methane. In the NVT ensemble, I freeze all graphite molecules. Because the freezing graphite may cause the cold-wall effect according to the previous studies, is the simulation result still credible ?


--
 

 Zhang Mingmin
 Chao Yang, Beijing , CHINA
University of China Academic of Science (UCAS)
MAIL: zhamgmingmin15 at mails.ucas.ac.cn