On 8/17/13 12:10 AM, HANNIBAL LECTER wrote:
Thanks. Is there any way to position restraint a part of the system while
keeping all bonds flexible?
Sure. Apply position restraints as normal and set constraints = none in the
.mdp file. This will affect your choice of dt, though, and SETTLE
Hi,
I am trying to simulate nanotube (1156) with protein and water and I am
using Tcoupl = system using sd integrator in gromacs.
Since I am position restraining the nanotube, I would expect that the
restrained CNT degrees of freedom are accounted for while calculating the
system temperatures
On 8/16/13 5:09 PM, HANNIBAL LECTER wrote:
Hi,
I am trying to simulate nanotube (1156) with protein and water and I am
using Tcoupl = system using sd integrator in gromacs.
Since I am position restraining the nanotube, I would expect that the
restrained CNT degrees of freedom are accounted
Thanks. Is there any way to position restraint a part of the system while
keeping all bonds flexible?
On Fri, Aug 16, 2013 at 5:24 PM, Justin Lemkul jalem...@vt.edu wrote:
On 8/16/13 5:09 PM, HANNIBAL LECTER wrote:
Hi,
I am trying to simulate nanotube (1156) with protein and water and I
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