[gmx-users] Regarding the largest charge group radii is larger than rlist and rcoulomb

rama david ramadavidgroup at gmail.com
Mon Aug 25 10:24:18 CEST 2014


Dear users ,
 I am using martini ff.
I completed the Energy minimization step without any warning.
Now for equilibrium I get following note :


Velocities were taken from a Maxwell distribution at 310 K
Cleaning up constraints and constant bonded interactions with virtual sites
Number of degrees of freedom in T-Coupling group Protein is 671.95
Number of degrees of freedom in T-Coupling group DPPC_POPG is 7499.45
Number of degrees of freedom in T-Coupling group water_ion is 33055.59
Largest charge group radii for Van der Waals: 0.083, 0.081 nm
Largest charge group radii for Coulomb:       0.140, 0.140 nm

NOTE 1 [file martini_eq.mdp]:
  The sum of the two largest charge group radii (0.280672) is larger than
  rlist (1.400000) - rcoulomb (1.200000)



I am confused with such sudden note. The parameter in EM mdp and
equilibrium mdp are similar. Should I run the next step or is there any
serious issue???
If then how to resolve it.

I will thankful for any suggestion.


With beat regards,
Rama David


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