[gmx-users] how to simulate a line charge

[Justin A. Lemkul]

Amit Choubey wrote:
> I change the maximum charge group size defined in the 
> include/types/nblist.h header from 32 to 267. Then grompp worked fine 
> but the mdrun did not start. The following error came out
> 
> Program mdrun_jptlc, VERSION 4.5.3
> Source code file: ns.c, line: 2417
> 
> Fatal error:
> Max #atoms in a charge group: 267 > 64
> 

>      /* Verify whether largest charge group is <= max cg.*
>       * This is determined by the type of the local exclusion type *
>       * Exclusions are stored in bits. (If the type is not large*
>       * enough, enlarge it, unsigned char -> unsigned short -> unsigned 
> long)*
>       */

The solution is described in the comment above.

>      maxcg = sizeof(t_excl)*8;

Increase the size here.

-Justin

>      if (nr_in_cg > maxcg)
>      {
>          gmx_fatal(FARGS,"Max #atoms in a charge group: %d > %d\n",
>                    nr_in_cg,maxcg);
>      }

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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