Hello,
I have been using the pull code for friction calculations. I am not
doing umbrella sampling but just pulling one slab of crystal on top of another
with the constant velocity. I would like to know how Gromacs is calculating
the pulling force (pullf.xvg) during sliding. Is the pulling force obtained
through U = 1/2K(vt-(x-x0))^2 harmonic potential?
I am using following parameters:
pull = umbrella
pull_geometry = direction_periodic
pull_dim = Y Y Y
pull_start = yes
pull_ngroups = 1
pull_group0 = ICE_A
pull_group1 = ICE_B
pull_pbcatom0 = 0
pull_pbcatom1 = 0
pull_vec1 = 1 0 0
pull_rate1 = 0.004
pull_k1 = 10000
Since I have pull_start=yes, does it mean that the initial spring length is the
COM distance between ICE_A and ICE_B?
Another question is regarded to the velocity distribution. I used g_traj to
plot the velocity distribution of my system which I compared with the
distribution plot calculated from the coordinates and they dont match.
The distribution calculated by Gromacs has a tail while my calculations don't
show any. Could you please tell me how is it calculated in Gromacs?
Thank you for your attention to this matter.
Cheers,
Nino--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
