[gmx-users] Position Restraints
d.mohammadyani at gmail.com
Thu Apr 26 19:59:33 CEST 2012
Thanks dear Justin.
No, the protein is moving in right direction, but I am going to restrain
any changing the position and then monitory these movements during MD run.
I could see the Pos. Res. works in md.log file.
On Thu, Apr 26, 2012 at 1:38 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> On 4/26/12 1:35 PM, Dariush Mohammadyani wrote:
>> Dear All,
>> I am using CG-MD using MARTINI forcefield. The system contains Protein
>> and lipid
>> bilayer. Although I used:
>> define = -DPOSRES
>> components in system were moving around and interact with each other.
>> Then, I
>> cannot do NVT or NPT equilibration.
>> Could you please let me know how can I control this kind of movements?
> If molecules that should be restrained are moving inappropriately, then
> the restraints are not being replied properly in the topology. In the
> absence of more substantial information, there's nothing else that can be
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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