[gmx-users] simulation of the protein in vacuum

[Alan Wilter Sousa da Silva]

Actually, to be more specific about MD in vacuum, why (in mdp file)
comm_mode=Angular? Just to remind me, but I think it concerns about PBC, 
doesn't it?

A observation, when using genion:

WARNING: turning of free energy, will use lambda=0
(should be tuning *off* ?)

Cheers,
Alan

On Wed, 12 Jan 2005, Alan Wilter Sousa da Silva wrote:

>
> David wrote:
>> set all cutoffs to zero, nstlist = 0 and use comm-mode = angular
>
> Nice, so, GMX won't mind about PME, RF etc. automatically, right? And I 
> should use GROMOS96 43b1 Vacuum Forcefield (official distribution), ok?

--------------------------
Alan Wilter Sousa da Silva
--------------------------
D.Sc. - IBCCF/UFRJ
Projeto BioPAUA - HP/LNCC
Petrópolis (RJ), Brasil
www.lncc.br/~alan