[gmx-users] re octane box help/probelms

Dallas Warren dallas.warren at vcp.monash.edu.au
Fri Dec 6 07:21:05 CET 2002


Everything looks OK.

>constraints = lincs
>lincs_order = 4

What sort of constraining are you doing?  all-bonds?

>coulombtype = pme

As noted by another email, no need for this size there are currently no 
charges in the box, only carbons.  So wasting a lot of CPU time doing 
something it doesn't need to.

>tau_t = 0.1
>tc-grps = C8
>ref_t = 300

What is your temperature doing?  Energy?  Since the density is dropping 
like that, may be it is "freezing"?

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy
Monash University
381 Royal Parade
Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9076
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