[gmx-users] Understanding of production run with same parameters in md.mdp file

[Florian Haberl]

Hi,


On Thursday, 29. May 2008 08:53, minnale wrote:
> Hi all,
> If I want to run production step for 5ns with same parameters of long run.
> can I mention whole simulation nsteps at a time in md.mdp file or run
> simulations with 1ns interval with same parameters for 5 times, but in
> second way each time we have to use either tpbconv with extend option or
> grompp command.
>
>  Will it cause any difference if we run in above mentioned ways and any
> drastical changes occurs in results? Thanks in advance.

No there will be no differences if you use tpbconv like described in 

http://wiki.gromacs.org/index.php/Doing_Restarts

to restart simulation.


Greetings,

Florian



-- 
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 Florian Haberl                        
 Computer-Chemie-Centrum   
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Telephone:  	+49(0) − 9131 − 85 26573
 Mailto: florian.haberl AT chemie.uni-erlangen.de
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