AMBER Archive (2004)

Subject: AMBER: How to choose force constant?

From: tomjas_at_poczta.onet.pl
Date: Tue May 04 2004 - 08:48:44 CDT

Hello.
I am new to simulation and AMBER. I carry out some researches on the conformers of the surfactants on the surface. The problem is how to make restraints for them to disable changing of the torsional angle. I tried to set force constant - but my question is: how do I know that force constant for my system is good? I mean, what is the criterion to choose appropriate force constant for my system (for equilibration in manual is example for DNA~500.0 and later for MD for the same system is ~10.0, I suupose it is to high but I do not know how to set suitable)?
Thanks.
Tomasz Jasinski
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