[gmx-users] Regarding the largest charge group radii is larger than rlist and rcoulomb
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
If then how to resolve it.
I will thankful for any suggestion.
With beat regards,
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