Justin, when i define the whole line charge as a charge group i do get a coulomb energy contribution. I thought there would be no non-bonded contribution. I use a very high cut-off (longer than chain length) and no pbc. Am i missing something ?
On Sat, Aug 13, 2011 at 3:21 PM, Amit Choubey <kgp.a...@gmail.com> wrote: > I was not sure if changing the size of maxcg would not negatively influence > anything else. I will give it a try. Thanks Justin > > > On Sat, Aug 13, 2011 at 4:04 AM, Justin A. Lemkul <jalem...@vt.edu> wrote: > >> >> >> 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); >>> } >>> >> >> -- >> ==============================**========== >> >> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> >> >> ==============================**========== >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> >> Please search the archive at http://www.gromacs.org/** >> Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before >> posting! >> Please don't post (un)subscribe requests to the list. Use the www >> interface or send it to gmx-users-requ...@gromacs.org. >> Can't post? Read >> http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> >> > >
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