[gmx-users] Multiple peptides

[David]

On Tue, 2003-12-09 at 08:48, Aswin Narain wrote:
> Hi all
> 
> Thanks for the prompt response. I tried giving chain
> identifiers. Everything worked but EM didnt finish to
> required precision (but only to machine precision).
> The the dynamics also failed. LINCS warning turned up
> and 1-4 interactions also showed up and the simulation
> crashed.
> 
> SO what to do now??
Check the structure file, see which 1-4 interaction breaks (by running
mdrun -debug). Check for large energies.

> 
> Regards
> 
> Aswin
> 
> =====
>  Aswin Sai Narain. S
> Student
> Centre for Biotechnology
> Anna University
> Chennai 25
> Residence
> 20, 3rd main road
> Nanganallur
> Chennai 61
> 
> 
> 
> __________________________________
> Do you Yahoo!?
> New Yahoo! Photos - easier uploading and sharing.
> http://photos.yahoo.com/
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++