[gmx-users] Multiple peptides
spoel at xray.bmc.uu.se
Tue Dec 9 09:20:01 CET 2003
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
> SO what to do now??
Check the structure file, see which 1-4 interaction breaks (by running
mdrun -debug). Check for large energies.
> Aswin Sai Narain. S
> Centre for Biotechnology
> Anna University
> Chennai 25
> 20, 3rd main road
> Chennai 61
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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
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