varsha gautham wrote:
Dear all,
The production run of DPPC bilayer with 128 lipids and 3655 water and
some solvent molecules is halting without completion.As justin
suggested ,i changed the columb type from cut-off to PME.It keeps on
running for hours together.The system is well equilibriated and i
found no issues or warnings with starting structure.But still i dont
know why the production run is not getting completed.I hereby attached
mdp file.Please suggest me which parameter do i need to correct,
Is there some output to the log that contains an error message? If so, please
post it.
-Justin
--------------------------------------
title = cla
cpp = cpp; the c pre-processor
constraints = all-bonds
integrator = md
dt = 0.002 ; ps !
nsteps = 2500 ; total 50 ps.
nstcomm = 1
nstxout = 2500 ; collect data every 1 ps
nstvout = 0
nstfout = 0
nstlist = 10
ns_type = grid
rlist = 1.4
coulombtype = PME
rcoulomb = 1.4
rvdw = 1.4
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
; Berendsen temperature coupling is on in two groups
Tcoupl = berendsen
tau_t = 0.1 0.1
tc-grps = DPPC SOL
ref_t = 300 300
; Pressure coupling is on
Pcoupl = berendsen
pcoupltype = isotropic
tau_p = 0.5
compressibility = 4.5e-5
ref_p = 1.0
; Generate velocites is on at 300 K.
gen_vel = yes
gen_temp = 300.0
gen_seed = 173529
thanks in advance.
-varsha
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
