[gmx-users] fail to pull
mailmd2011 at gmail.com
Sun Apr 7 18:05:05 CEST 2013
thanks a lot for such kind comments.
I may find the problem, the COM probably is not suitable to use whole
protein since I found by g_dist that all the distance are between
0.9-1.0 nm throughout the whole pulling process.
BTW, I notice that we are using command:
grompp -f md_pull.mdp -c npt.gro -p topol.top -n index.ndx -t npt.cpt -o pull.tpr
for pulling .tpr generating. May I ask whey shall we use option
in this step? Usually we only need to specify .mdp, .gro and .top file
for .tpr file....
thank you very much
On 04/07/2013 05:31 PM, Justin Lemkul wrote:
> Let me clear one thing up first. 1 ns of pulling with a 0.001 nm/ps pull
> rate will not necessarily cause the ligand to be displaced by 1 nm. The
> particle pulling the virtual spring will be displaced by 1 nm, but the
> ligand will only move as a function of this applied force and the restoring
> forces (i.e. interactions between the ligand and protein).
> Choosing a more suitable reference group and running the simulation for
> longer will produce the desired result.
More information about the gromacs.org_gmx-users