[gmx-users] It's spinning!

[=?koi8-r?Q?=22?=Peter Mamonov=?koi8-r?Q?=22=20?=]

Thank you for your answer David! I've checked my .log file and found there lines:

Center of mass motion removal mode is Angular
We have the following groups for center of mass motion removal:
  0:  System, initial mass: 75.0675

Also I've checked mdout.mdp:

comm_mode                = angular

But my molecule rotates!

Please look at my .mdp file and say what's wrong with it:

;gly.mdp
title               =  Yo
cpp                 =  cpp
dt                  =  0.002
integrator          =  md
nsteps              =  5000000
nstxout             =  10000
nstvout             =  10000
nstlog		    =  0
nstenergy           =  10000
nstlist             =  0
ns_type             =  simple
rlist               =  0
rvdw                =  0
rcoulomb            =  0
pbc                 =  no
Tcoupl              =  berendsen
ref_t		    =  300
tc-grps		    =  system 
comm_grps           =  system 
tau_t		    =  0.01
Pcoupl              =  no
Pcoupltype          =  isotropic
tau_p               =  0.01
compressibility     =  4.5e-5
ref_p               =  1.0
gen_vel             =  yes
gen_temp            =  300
gen_seed            =  173529
comm_mode           =  angular
nstcomm             =  1
;EOF

(I switched off pressure coupling and some other parameters becouse it's just a test-run)

Dept. of Biophysics, Biological faculty, Moscow State University, Moscow, Russia.

Peter