Hi all,
I'm confused by the instructions in section 23.1 of the amber14 manual. I
would like to include weight changes to my NMR distance restraints but the
weight changes are not being applied when I run the simulation. The manual
states:
*If you wish to include weight changes but have no internal constraints,
set nmropt=1, but do not include a*
*DISANG line in the file redirection section. (Note that, unlike earlier
versions of Amber, the &rst namelists must*
*be in the DISANG file, and not in the mdin file.)*
It's telling me to put the &rst namelists in the DISANG file, but don't
redirect to the DISANG file.
I want weight changes and have no internal constraints. But if I can't
redirect to my DISANG file and can't include the &rst namelists in the mdin
file, how do I use weight changes? This reads very strange. I've tried
including a redirect to my DISANG and including the namelists in the mdin
file. I can get the restraints applied, but not the weights. The outfile is
misleading. It prints the weight changes I want, but in step 0 they are not
applied.
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
TEMP0 1 900 5.000000 25.000000 0 0
TEMP0 901 1000 25.000000 25.000000 0 0
REST 0 100 0.000000 0.000000 0 0
REST 101 1000 0.010000 1.000000 0 0
RESTRAINTS:
No valid redirection requests found
Number of restraints read = 7
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 0
| Dynamic Memory, Types Used:
| Reals 375537
| Integers 1264979
| GPU memory information (estimate):
| KB of GPU memory in use: 46289
| KB of CPU memory in use: 9521
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 6.04 PRESS =
0.0
Etot = -19182.6968 EKtot = 183.9096 EPtot =
-19366.6064
BOND = 410.8933 ANGLE = 1504.4187 DIHED =
8324.6308
1-4 NB = 2507.8961 1-4 EEL = 39306.9026 VDWAALS =
-7029.6448
EELEC = -57726.7863 EGB = -8926.8055 RESTRAINT =
2261.8888
EAMBER (non-restraint) = -21628.4951
------------------------------------------------------------------------------
NMR restraints: Bond = 2261.889 Angle = 0.000 Torsion = 0.000
===============================================================================
Oliver
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Received on Fri Jul 10 2015 - 02:30:03 PDT
