Hello everyone,
Hello everyone,
I set up my simulations based on Explicit Solvent CpHMD (
http://jswails.wikidot.com/explicit-solvent-constant-ph-md) using AMBER24 (pmemd.cuda.MPI). The problem is that after some steps, there is no more progress in the simulations based on the .mdout file even after one day, and there is no error!
Here is my mdin file:
&cntrl
imin=0,
irest=1,
ntx=5,
ntt=3,
gamma_ln=10.0,
temp0=310,
cut=8.0,
nstlim=50000000,
dt=0.002,
ntc=2,
ntf=2,
ntpr=1000,
ntwx=5000,
ntwr=10000,
ntxo=2,
ioutfm=1,
iwrap=0,
ntp=0,
watnam='WAT',
owtnm='O',
ntr=1,
restraint_wt=0.1
restraintmask=':A3,C3,DA3,DC3,DG3,DT3,G3,MG,MOL',
icnstph=2,
ntcnstph=1000,
ntrelax=500,
solvph=5.0,
saltcon=0.10,
/
Here is the last progress of the simulation:
NSTEP = 26000 TIME(PS) = 5302.000 TEMP(K) = 310.64 PRESS = 0.0
Etot = -259572.1017 EKtot = 68764.5312 EPtot = -328336.6329
BOND = 3184.0906 ANGLE = 8798.8824 DIHED = 10767.4729
UB = 0.0000 IMP = 0.0000 CMAP = 371.4558
1-4 NB = 3693.9762 1-4 EEL = 34157.2567 VDWAALS = 32868.8311
EELEC = -422339.6216 EHBOND = 0.0000 RESTRAINT = 161.0230
This is my cpin file:
I would really appreciate any help.
Thanks.
Best,
Masoud
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Received on Mon Jul 15 2024 - 10:30:01 PDT
