[gmx-users] reaction field

w.j.schravendijk at students.pharm.uu.nl w.j.schravendijk at students.pharm.uu.nl
Thu Feb 21 16:50:15 CET 2002

Dear Gromacs users,

I would like to use the (General) Reaction Field method, while I want to
study a polypeptide with a net charge of +6,

However, filling in :

coulombtype              = Reaction-Field

in my mdrun.mdp will make the program crash instantly with:

Fatal error:
t = 0.002 ps: Water molecule starting at atom 13619 can not be settled.
Check for bad contacts and/or reduce the timestep.

For the generalized reaction field I get the same story.
Any ideas of how I could solve this?

Greetings, Pim

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