jayant.james at gmail.com
Sun Mar 30 01:36:43 CET 2008
I am getting this error with regard to table extensions. Any suggestions to
overcome this would be greatly appreciated!
Warning: 1-4 interaction between 429 and 434 at distance 1.002 which is
larger than the 1-4 table size 1.000 nm
These are ignored for the rest of the simulation
This usually means your system is exploding,
if not, you should increase table-extension in your mdp file
On Fri, Mar 28, 2008 at 11:42 AM, Yang Ye <leafyoung at yahoo.com> wrote:
> jayant james wrote:
> I am attempting to run a distance & position restrained simulation in
> water. The **distance and position restraining files are called from the
> *.top file as posres.itp and disres.itp. After a 200ps run I do not see
> the distance nor position restraining kicking in. I am not sure if I have
> specified every thing correctly. I have pasted essential parts of the
> topology file, em.mdp, pr.mdp, disres.itp and posres.itp. Awaiting your
> Jayant James
> *TOP FILE*
> ; Include Position restraint file
> #ifdef POSRES
> ;include "posre.itp"
> Putting semicolon in front of the line effectively turns off that line.
> Yang Ye
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Jayasundar Jayant James
Residence -24935864, cell-9841042164
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