Hello,
I did what suggested and also tried randomly retaining only one distance
restraint at a time so that I can minimise any potential possibility of
something being wrong with the restraint file. I run on constant volume. My
solvent is DMSO.
I have the same problem. The output file is:
Requested file redirections:
LISTIN = POUT
LISTOUT = POUT
DISANG = RST
Restraints will be read from file: RST
Here are comments from the DISANG input file:
#
# 1 VAL HA 2 ILE HN 1.8 2.7
******
HA ( 6)-H ( 20) NSTEP1= 0 NSTEP2=
0
R1 = 1.300 R2 = 1.800 R3 = 2.700 R4 = 3.200 RK2 = 20.000 RK3 =
20.000
Rcurr: 2.595 Rcurr-(R2+R3)/2: 0.345 MIN(Rcurr-R2,Rcurr-R3):
0.000
******
HB ( 8)-H ( 20) NSTEP1= 0 NSTEP2=
0
R1 = 1.300 R2 = 1.800 R3 = 5.000 R4 = 5.500 RK2 = 20.000 RK3 =
20.000
Rcurr: 3.572 Rcurr-(R2+R3)/2: 0.172 MIN(Rcurr-R2,Rcurr-R3):
0.000
******
H ( 20)-HA ( 22) NSTEP1= 0 NSTEP2=
0
R1 = 1.300 R2 = 1.800 R3 = 3.500 R4 = 4.000 RK2 = 20.000 RK3 =
20.000
Rcurr: 2.829 Rcurr-(R2+R3)/2: 0.179 MIN(Rcurr-R2,Rcurr-R3):
0.000
******
H ( 20)-HB ( 24) NSTEP1= 0 NSTEP2=
0
R1 = 1.300 R2 = 1.800 R3 = 3.500 R4 = 4.000 RK2 = 20.000 RK3 =
20.000
Rcurr: 3.577 Rcurr-(R2+R3)/2: 0.927 MIN(Rcurr-R2,Rcurr-R3):
0.077
******
Number of restraints read = 57
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 0
The energetics seem to be fine but there does not seem to be any NMR
calculations.
NSTEP = 30 TIME(PS) = 0.030 TEMP(K) = 0.16 PRESS = -815.8
Etot = -29824.7811 EKtot = 2.8169 EPtot = -29827.5979
BOND = 54.4103 ANGLE = 59.8761 DIHED = 106.0472
1-4 NB = -46.5581 1-4 EEL = -30271.3049 VDWAALS = -3584.1449
EELEC = 3854.0764 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 0.3118 VIRIAL = 2141.7547 VOLUME = 121582.5761
Density = 0.6391
Ewald error estimate: 0.9624E-01
============================================================================
===
NMR restraints for step 30
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion =
0.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion =
0.000
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000
Torsion 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000
============================================================================
===
rk2 and rk3 have the same default value. Would it make any difference if I
change them? Any ideas of how to tackle this problem are welcomed.
Many thanks for the help,
John
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Received on Wed Feb 25 2004 - 18:53:04 PST
