[gmx-users] options in mdp for PMF

[Rebeca García Fandiño]

 Hi,

I would like to calculate the PMF of an ion along a channel using Gromacs 4, and I have a doubt about the options I should use in the .mdp file:

 

-which option should I choose for pull_geometry: distance? direction? or position?

-which is the equivalent option to the old "Pos1" (in Gromacs 3) for the Gromacs 4 version?

 

Thank you very much for your help.

Best wishes,

 

Rebeca Garcia Fandiño

Oxford Universtity

UK
 		 	   		  
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