[gmx-users] Restart dmpc membrane

[David van der Spoel]

On Wed, 2004-06-02 at 13:16, Carl-Johan Högberg wrote:
> Should i always use unconstrained start when using lincs? The energy for 
> the continuation seems to be ok.
no, just for a continuation run when the bonds have been constrained at
the previous step.
> 
> Carl-Johan
> 
> 
> 
> David van der Spoel wrote:
> 
> >On Wed, 2004-06-02 at 11:34, Xavier Periole wrote:
> >  
> >
> >>You must have to generate a new .tpr from a modifed .mdp. You can use
> >>the confout.gro at the end of the simulation. The velocities are there 
> >>not at
> >>the same level of precision but even with a tpbconv you can not reproduce
> >>the same trajectory as if it had not stoped.
> >>    
> >>
> >
> >you can also use grompp -t traj.trr to get full precision.
> >remember to turn of gen_vel and set unconstrained start = yes
> >don't know whether grompp reads an energy file as well..
> >
> >  
> >
> >>XAvier
> >>
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> >>
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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