On 10/29/12 10:57 AM, Albert wrote:
On 10/29/2012 03:56 PM, Carsten Kutzner wrote:
Hi,
find the reason for the warnings in your mdp file settings
and adjust them accordingly.
You can also override the warnings with the -maxwarn <number>
option in grompp.
Carsten
Hello Carsten:
thanks for kind reply.
the only thing I confused is the last one:
NOTE 4 [file md.mdp]:
The sum of the two largest charge group radii (0.597592) is larger than
rlist (1.000000) - rvdw (1.200000)
It is related to Note 3, which indicates you have a very large charge group.
You will have artifacts related to neighbor searching (and potentially poor
energy conservation) if you use such large groups. There is discussion on this
note on the Gromacs website and in the list archive. I post the link to the
Errors page daily, so surely you can find it :)
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
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
* Please search the archive at
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
