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
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