AMBER Archive (2004)

Subject: AMBER: torsion scan

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Tue Jul 13 2004 - 10:18:32 CDT

Dear all,

I'm trying to rotate along a dihedral angle by 360 degrees with nmropt =
1 in amber8. Here is the DISANG file

  &rst
          iat(1) = 11565, iat(2) = 11567, iat(3) = 11568, iat(4) = 11569,
        nstep1 = 1, nstep2 = 360000, irstyp = 0, ifvari = 1,
        r1 = 165.021, r2 = 170.021, r3 = 170.021, r4 = 175.021,
        r1a = 525.021, r2a = 530.021, r3a = 530.021, r4a = 535.021,
        rk2 = 5000, rk3 = 5000, rk2a = 5000, rk3a = 5000,
  &end
  &rst
          iat(1) = 0,
  &end

 From the output, I can see this restraint is read and applied. But from
the value of restraint energy (fairly small), it doesn't seem to me the
r2 and r3 are being varied during the calculation. Is there a mistake in
the input or did I misunderstand the manual? Any input is very appreciated.

Guanglei

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu