Thank Justin !
On Tue, Dec 18, 2012 at 7:20 AM, Justin Lemkul <[email protected]> wrote: > > > On 12/17/12 7:17 PM, Kieu Thu Nguyen wrote: > >> Dear All, >> >> When i do step EM, the output file .gro is separated into many step.pdb >> files . And many errors "Water molecule starting at atom XXX can not be >> settled" appears. And the potential energy is positive ! >> >> What should i do to solve it ? >> >> > Please consult the list archive and Gromacs website first. This is an > error that is posted probably every other day. Likely some of the > thousands of posts in the archive will help, as well as > http://www.gromacs.org/**Documentation/Errors#LINCS.** > 2fSETTLE.2fSHAKE_warnings<http://www.gromacs.org/Documentation/Errors#LINCS.2fSETTLE.2fSHAKE_warnings> > . > > -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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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 [email protected]. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
