Dear Amber community,
I noticed that the RESTRAINT ad NMR restraint energies in my output are not the same, even though I am only using NMR restraints. Why is this?
Example:
NSTEP = 9970000 TIME(PS) = 20980.000 TEMP(K) = 301.09 PRESS = 0.0
Etot = -360161.7694 EKtot = 87999.5469 EPtot = -448161.3163
BOND = 1717.5859 ANGLE = 4919.2560 DIHED = 7030.1272
1-4 NB = 1944.5783 1-4 EEL = 30719.2525 VDWAALS = 60175.8386
EELEC = -554668.9000 EHBOND = 0.0000 RESTRAINT = 0.9453
EAMBER (non-restraint) = -448162.2616
EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 1450358.7196
Density = 1.0085
------------------------------------------------------------------------------
NMR restraints: Bond = 3.392 Angle = 0.000 Torsion = 0.000
===============================================================================
Input:
&cntrl
ntt=3, gamma_ln=2.0, temp0=300.0,
ntc=2, ntf=2, ntb=2,
ntp=1, barostat=2, pres0=1.0, taup=1.0,
cut=10.0,
dt=0.002, nstlim=10000000,
ig=-1,
ntwr=10000, ntwx=10000, ntpr=10000,
ntxo=2, ioutfm=1, iwrap=0,
irest=1, ntx=5,
ntr=0, nmropt=1,
/
&wt type='DUMPFREQ', istep1=100 /
&wt type='END' /
DISANG=DistancenRestrant.rst
DUMPAVE=DistanceRestrant.dat
DistancenRestrant.rst defines six distance restraints.
Best,
Matthew
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 24 2022 - 06:00:03 PDT
