[gmx-developers] Position Restraints in Thermodynamic Integration

Berk Hess hess at kth.se
Wed Sep 27 14:59:39 CEST 2017


Looking at the code position restraints are controlled through the 
restraint lambda. Have you actually tried it?
This does mean the manual needs to be updated.



On 27/09/17 14:46 , Carruthers, James wrote:
> Hello,
> In the online user guide for 2016.4 it states in mdp options that the restraint-lambdas directive only controls dihedral and pull code restraints. However, the 2016.4 manual states that position restraints can be interpolated for free energy calculations (pp. 137,138). I would like to be able to control position restraints as this will enable a convenient way to implement the Einstein crystal method of calculating solid state chemical potentials. This raises two questions, is there a technical reason why restraint-lambdas is restricted to controlling only those two parameters and is there a way to implement scaling position restraints outside of the *-lambdas framework that can be analysed by gmx bar?
> Best regards,
> James

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