[gmx-users] saving the trajectory at greater time interval

[Anton Feenstra]

David wrote:
> On Fri, 2003-09-05 at 20:04, Vivek Raut wrote:
> 
>>hi,
>>
>>i am running the MD simulation with the time interval 'dt' as  0.002 ps (as 
>>mentioned in the .mdp files). But the trajectory file is huge in that case. 
>>In order to reduce the file size i want gromacs to do all the calculation 
>>at same time interval ( 2 fs) , but save the data , say at every 0.1 ps 
>>interval.
>>
>>how do i do that?
> 
> nstxout = 50

Or, to decrease your existing trajectory: 'trjconv -dt 0.1'


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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