[gmx-users] Disk Space

chris.neale at utoronto.ca chris.neale at utoronto.ca
Mon Jun 14 22:18:09 CEST 2010

a question like "is this much really enough?" is impossible for me to  
answer. I suggest that you look at the autocorrelation times of your  
observables and perhaps (very likely actually) you will realize that  
you don't need to save nearly as often as you are saving.

Also, read the manual about nstxout and nstxtcout. I don;t even use  
the .trr file anymore and very likely it is becoming obsolete for a  
lot of users.


-- original message --

Dear Chris,

Thank you very much!

I am planning to set the output control option like this!

tinit               =  0
nstxout             =  2000
nstvout             =  0
nstfout             =  0
nstlog              =  2000
nstenergy           =  1000

I want to set the velocity and force option to zero and save the
coordinate and energy every 1000 or 2000 steps ( 2ps or 4ps). By doing
this am I missing anything.



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