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

minnale minnale_gnos at rediffmail.com
Thu May 29 08:53:33 CEST 2008


  
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.  
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