[gmx-users] grompp charge group radii larger than rlist

"Dr. Ramón Garduño-Juárez" ramon at fis.unam.mx
Wed Jan 26 18:38:04 CET 2011

Dear All:

I am going through the Justin Lemku tutorial for KALP15 in DPPC.  I have 
reached step three, when I try to generate a trp file for DPPC only by 
means of :

grompp -f minim.mdp -c dppc128.gro -p topol_dppc.top -o em.tpr

I get the following warning:

WARNING 1 [file minim.mdp]:
   The sum of the two largest charge group radii (10.651017) is larger than
   rlist (1.200000)

which causes grompp to be terminated.

Fatal error:
Too many warnings (1), grompp terminated.
If you are sure all warnings are harmless, use the -maxwarn option.

I do not know if I should ignore this warning and use -maxwarn, or if I 
must modify the mdp file.

By the way, I have assigned values from 1.0 to 1.4 to rlist, rcoulomb 
and rvdw, but I get the same warning all the time...

Any idea as to what causes this problem?

Much obliged for your help.

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