[gmx-users] Verlet scheme

chemocev marker jirivitali at gmail.com
Tue Feb 14 14:24:46 CET 2017


Hi
I am using gromacs-5.1.1 version and getting this note and also the pfb2gmx
gives me the value of the net charge but this information is not written in
the topology file.

How to correct this note.

ions.mdp did not specify a value for the .mdp option "cutoff-scheme".
  Probably it was first intended for use with GROMACS before 4.6. In 4.6,
  the Verlet scheme was introduced, but the group scheme was still the
  default. The default is now the Verlet scheme, so you will observe
  different behaviour.

best
Jiri


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