[gmx-users] Restart dmpc membrane

Carl-Johan Högberg cjh at physc.su.se
Wed Jun 2 13:16:23 CEST 2004

Should i always use unconstrained start when using lincs? The energy for 
the continuation seems to be ok.


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..
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Carl-Johan Högberg
Department of Physical Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Phone: +46-8-162373

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