AMBER Archive (2008)

Subject: AMBER: Torsion angle restrains and Jarzinsky

From: E.M. (pckboy_at_gmail.com)
Date: Mon May 05 2008 - 02:06:56 CDT

Greetings fellow AMBER users

I was wondering if someone could explain how the
torsional restraints are specified, as this is not clear
to me. ...I can see all to many variables in the manual.

I would like to change the value of the minimum of the potential
along time (for Jarzynsky's SMD )
I know that rk2 and rk3 are the restrains, so I guess I have
to change only the value of r2 to r2a, what about r1 and r2?.

Any help would be appreciated!

Thanks

EM

&rst iat=39,40,42,43, r1=0., r2=170., r3=170., r4=360., rk2 = 30.,rk3 =
30., /

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