dear amber users
I use the LES method for the protein (haloalkane dehalogenase about 300 aa) with small substrate(trichloropropane), but I dont have many experiences with LES running. I use these temperature parameters for
heatin phase:
&wt type='TEMP0', istep1=0, istep2=2500, value1=298.16,
value2=400.0,
&end
&wt type='TEMP0', istep1=2500, istep2=52500, value1=400.0,
value2=400.0
and these for cooling phase:
&wt type='TEMP0', istep1=0, istep2=80000, value1=400.,
value2=0.0
So, I would like to know if these temperature parameters are optimal for such system.
best regards
Petr
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Petr Jeřábek
National Centre for Biomolecular Research
Masaryk University, Faculty of Science
Kotlarska 2, 611 37 Brno, Czech Republic
phone: +420732338613
e-mail: rowan.chemi.muni.cz
http://chemi.muni.cz/~rowan
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Received on Thu Feb 19 2004 - 19:53:00 PST
