Hi,
I am running sander with distance and dihedral angle restrains,
part of my input file reads:
&wt type='REST' ,istep1=0,istep2=2000, value1=10, value2=10, &end
&wt type='END' &end
LISTOUT=POUT
DISANG=RST.vac
( I want the restrains to be effective through 2000 steps and to have a
large
penalty for deviations, that is why I put value1=value2=10).
Part of the RST.vac file is :
# 25 BOW C10 25 BOW C9 1.51 1.51
&rst iat= 687, 688, r1=0.3, r2= 1.51, r3= 1.51, r4 = 2.01,
rk2=5000.0, rk3=5000.0, ir6=1,
&end
#dihedrals C11 N13 Pt N15
&rst iat=692,694,706,707,r1=-12,r2=-11.52,r3=-11.52,r4=-10,
&end
#dihedrals N13 Pt N14 C17
&rst iat=694,706,710,711,r1=-22,r2=-21.82,r3=-21.82,r4=-20,
&end
#dihedrasls N13 Pt N15 C19
&rst iat=694,706,707,708,r1=-170,r2=-169,r3=-169,r4=-168,
&end
~
My question is, in the file POUT it tells me that the actual value of
one of the torsion
angles is -164, when in fact it is -41.
Am I doing something wrong? I measured the torsion angle using carnal
and the value
that I get (-41) does not agree with what sander says it is (-164).
N13 BOW 25 -- Pt BOW 25: -164 -11.520 137.958 6352.533 t
Thanks, Marcela
Received on Tue Jul 02 2002 - 14:22:09 PDT
