[gmx-users] pr_md

[Marc Baaden]

mello at cenargen.embrapa.br said:
>> I am running a pr_md, and got the following message:
>> Step 17782, time 35.564 (ps)  LINCS WARNING relative constraint
>> deviation after LINCS: max 21.626123 (between atoms 2688 and 2689) rms
>> 0.471407 bonds that rotated more than 30 degrees: 

Just to make sure .. you are not running in parallel, and eg with shuffle
AND with position restraints ? Because that is tricky, and you end up
restraining different atoms than those you intended to.

Check eg
http://www.gromacs.org/pipermail/gmx-users/2001-November/000247.html

for my previous comments.

Cheers,
  Marc


-- 
 Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
 mailto:baaden at smplinux.de  - ICQ# 11466242 -  http://www.marc-baaden.de
 FAX/Voice +49 697912 39550  -  Tel: +44 1865 275380  or  +33 609 843217