Hi Qinhong,
In your example, the MultRamp object is used for geometrically increasing the
NOE term's scale constant from 2 to 30 during simulated annealing.
StaticRamp objects are used for uniform scaling. For example, when you have
torsion angle restrains, the associated energy term is usually configured as
follows:
highTempParams.append(StaticRamp("etotal[’CDIH’].setScale(10)"))
rampedParams.append(StaticRamp("etotal[’CDIH’].setScale(200)"))
This gives the term two different scale constants (of 10 and 200) for the high
temperature and annealing stages, respectively.
A detailed explanation of this can be found here:
https://link.springer.com/protocol/10.1007/978-1-4939-7386-6_14
Best,
Guillermo
________________________________
From: Val Yu <[email protected]>
Sent: Tuesday, April 17, 2018 1:53 PM
To: xplor-nih
Subject: [Xplor-nih] Question about potList.setScale
Hi,
In the tutorial script, there are lots of lines like this:
rampedParams.append( MultRamp(2,30, "noe.setScale( VALUE )") )
The word "VALUE" can be changed to any value, right?
But what if no change? What's the default value of "VALUE"?
--
Qinhong Yu
Ames' Lab
Department of Chemistry
UC Davis
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