[gmx-users] Question about HREMD in .log file

[drew.w.ritchie]

Greetings,

I'm trying to use HREMD on a protein (100 residues) in water to better
sample side chain conformational space in the canonical ensemble. The free
energy part in my 8 .mdp files, with N ranging from 0 to 7, is :

--- 
free-energy = yes
nstdhdl = 100
init-lambda-state = N 
coul-lambdas = 0.0 0.2 0.5 1.0 1.0 1.0 1.0 1.0
vdw-lambdas = 0.0 0.0 0.0 0.0 0.1 0.2 0.5 1.0
sc-alpha = 0.5
sc-r-power = 6
couple-lambda0 = vdw-q
couple-lambda1 = none
---

My concern is in all of the .log files, I see something like this :
---
           Step           Time         Lambda
           2000        4.00000        0.00000

   Energies (kJ/mol)
          Angle    Proper Dih.  Improper Dih.          LJ-14     Coulomb-14
    3.07685e+03    4.19165e+03    1.55122e+02    1.74570e+03    2.55986e+02
        LJ (SR)   Coulomb (SR)   Coul. recip.      Potential    Kinetic En.
   -2.92999e+04   -1.49852e+03    9.25653e+02   -2.04475e+04    1.13608e+05
   Total Energy    Temperature Pressure (bar)      dVcoul/dl       dVvdw/dl
    9.31607e+04    3.02344e+02    2.36558e+03    0.00000e+00    0.00000e+00
   Constr. rmsd  Constr.2 rmsd
    2.57681e-05    1.11671e-05

Replica exchange at step 2000 time 4

Accepted Exchanges:   0 7 5 6 2 3 1 4
Order After Exchange: 5 2 0 6 7 4 3 1
---

All of the Lambdas are 0 for all of the replicates and all of the dVcoul/dl
and dVvdw/dl are also zero.  Does this mean all of my replicates have all
interactions turned on?  If so, is it obvious where my mistake is based on
the mdp snippet I've included?

Thanks,
Andrew Ritchie




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