Re: [gmx-users] Temperature control in fix gcmc with fix rigid/nvt/small

2017-06-19 Thread Youzhi Hao
Sincere apologies to this unrelated post to the mailing system. Please just ignore it! In fact, when I decided to post a problem that troubles me recently, I opened then mail client and by coincidence I was just clicking on the gromacs mailing list which do me a regular push service and thus I

Re: [gmx-users] Temperature control in fix gcmc with fix rigid/nvt/small

2017-06-19 Thread Alex
It may come as a huge surprise, but this is a mailing list for a different software package. ;) On 6/19/2017 12:49 AM, Youzhi Hao wrote: hi, I'm trying to do gcmc simulation of rigid CH4 molecules adsorption isotherms in clay minerals by using fix gcmc with fix rigid/nvt/small. The coulomb

[gmx-users] Temperature control in fix gcmc with fix rigid/nvt/small

2017-06-18 Thread Youzhi Hao
hi, I'm trying to do gcmc simulation of rigid CH4 molecules adsorption isotherms in clay minerals by using fix gcmc with fix rigid/nvt/small. The coulomb potential was calculated by PPPM. The fix rigid/nvt/small was combined with fix_modify dynamic/dof yes and fix_modify temp as the LAMMPS M