Re: [gmx-users] how to remove some molecules

2013-07-23 Thread Justin Lemkul
On 7/23/13 5:56 AM, niaz poorgholami wrote: Thank you Sir for your reply. but I do not know how to recognize the non-adsorbed molecules in a gro file? Is there any way to recognize them in a gro file( I have seen the in VMD)? Label them by name in VMD. -Justin -- ==

[gmx-users] how to remove some molecules

2013-07-23 Thread niaz poorgholami
Thank you Sir for your reply. but I do not know how to recognize the non-adsorbed molecules in a gro file? Is there any way to recognize them in a gro file( I have seen the in VMD)? -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please sear

Re: [gmx-users] how to remove some molecules

2013-07-23 Thread Justin Lemkul
On 7/23/13 5:40 AM, niaz poorgholami wrote: Dear gmx-users I would like to calculate the PMF in a system composed of nanotube+surfactants. for doing this I use the final configuration of previous surfactant adsorption simulation onto carbon nanotube. the problem is I want to remove some of non

[gmx-users] how to remove some molecules

2013-07-23 Thread niaz poorgholami
Dear gmx-users I would like to calculate the PMF in a system composed of nanotube+surfactants. for doing this I use the final configuration of previous surfactant adsorption simulation onto carbon nanotube. the problem is I want to remove some of non-adsorbed surfactant molecules. Would you please