[gmx-users] Verify if position restrain was applied

[Ebert Maximilian]

I saw that you can use gmx energy to select Position-Rest. and Constr.-rmsd but I was looking for the atom id on which the position restrains acted. Looking at my trajectory I am not sure if I did the correct configuration since my energy from gmx energy -> Position-Rest shows a maximum of 20kJ/mol but my molecule moved around its position with a restrain of 1000 1000 1000.

Max

> On Oct 26, 2015, at 4:02 PM, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> 
> On 26/10/15 20:58, Ebert Maximilian wrote:
>> Dear list,
>> 
>> I wanted to know if there is a way to verify if the position restrain was applied correctly to the atoms in question. Couldn’t find anything in the log file.
>> 
> How about position restraint energy?
> 
>> Thank you,
>> 
>> <ax
>> 
> 
> 
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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