[gmx-users] Re:Information about .mdp file

Yang Ye leafyoung81-group at yahoo.com
Thu Mar 15 15:18:43 CET 2007


Related items could be parameters for vdw, electrostatic and timesteps. 
For Vdw, how much cut-off would you need? For electrostatic, what method 
would you use? Cut-off (then you need to specify again how much cut-off 
length) or PME (how much real space length). Timestep shall be derived 
based on how coarse your system is. Start from the basic one, 1fs.

Yang Ye

sunita gupta wrote:
> Hello All,
> Myself Sunita Gupta,I am undergoing a project right now,which is 
> related to "Coarse Grain Simulation".I am using Gromacs for that,
> I've creatad .top and .gro file,But I am facing some problem in making 
> .mdp file.
> Can I get any sample of .mdp file that can be used for coarse graining.
> Any help will be highly Appreciated
> Thanx and Regards
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