Dear Justin,<br>
I am using gromacs-localp of version 4.0.2.
for the calculation of local pressure. But I could not understand what
I should put in the mdp file. Because when I tried by the following
below mdp file, it does not even create tpr file. I have tried by
different options as for example by using Wall but failed to get local
pressure profile. I thought that I have write some thing so that it can
be ok for giving local pressure. Could you please correct my mdp file
and write what extra term I should write in my mdp file to get local
pressure.<br>
Thank you very much for your kind help.<br>
Anirban<br>
<br>
title
= lipid bilayer in water<br>
cpp = /lib/cpp<br>
<br>
integrator
=
sd
; stochastic dynamics -> Langevin!<br>
ld_seed
=
-1
; random seed for sd<br>
dt
=
0.002 ; ps !<br>
nsteps
= 250000 ;
total 500 ps<br>
nstcomm
=
1
; freq. for cm-motion removal<br>
tinit
=
0
; starting time (ps)<br>
<br>
constraints
= all-bonds ; constraint for
all bond lengths<br>
constraint_algorithm = lincs ; default<br>
lincs_order
=
4
; default<br>
<br>
nstxout
=
5000
; T(x_out) 10 ps<br>
nstvout
=
5000
; T(v_out) 10 ps<br>
nstfout
=
0
; T(f_out)<br>
nstlog
=
250
; energies to log (0.5 ps)<br>
nstenergy
=
250
; energies to energy file<br>
<br>
ns_type
=
grid
; nl type<br>
nstlist
=
10
; Freq. to update neighbour list<br>
rlist
=
1.0
; nm (cutoff for short-range nl)<br>
<br>
coulombtype = Reaction-Field ; Coulomb interactions<br>
rcoulomb
=
2.0
; nm (Coulomb cut-off!!)<br>
epsilon_r
=
80.0
; dielectric constant for reaction field<br>
vdwtype
= Cut-off ; Wan
der Waals interactions<br>
rvdw
=
1.0
; nm (LJ cut-off)<br>
optimize_fft = yes<br>
<br>
; Temperature coupling<br>
Tcoupl
=
no
; no effect when integrator = sd<br>
tc-grps
= POPC SM CHOL SOL<br>
tau_t
= 0.1 0.1 0.1 0.1<br>
ref_t
= 296 296 296 296<br>
<br>
; Pressure coupling<br>
;Pcoupl = no<br>
Pcoupl = berendsen<br>
Pcoupltype = semiisotropic<br>
tau_p
= 1.0 1.0 ;
ps<br>
compressibility = 4.5e-5 4.5e-5 ; 1/bar (water: 1 atm, 300 K)<br>
ref_p
= 1.0 1.0 ;
bar<br>
<br>
; Generate velocites in the beginning<br>
gen_vel = yes<br>
gen_temp = 296.0<br>
gen_seed = 173529