[gmx-users] 回复: 回复: Re: Implicit Solvent and Box Size

[Zhang Zhuo]

Dear Justin,

I made the box with 'gmx ediconf'. Should I add some constraints for the box boundary for non-pbc box? Would you please give more hints? Thank you very much!


Regards,
Zhuo

________________________________
发件人: 张 卓 <zhangzhuo10 at hotmail.com>
发送时间: 2019年10月8日 10:40
收件人: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
主题: 回复: Re: [gmx-users] Implicit Solvent and Box Size

Dear Justin,

I have tried implicit solvent without pbc or barostat. The box was not compressed but the molecules flew out of the box. I believe that it was because of nopbc box. Would you please give more information on why implicit solvent is used without pbc?

Thanks！


Regards,
Zhuo