Dear Toon, Nice to get your reply. I am tried to simulation using rigid water using amber force field and PDB file. In input file, what kind of keyword will be suitable in the place of MOLNAME. I am tried different ways, but every time I am getting error. Could you reply me suitable keywords, it will be great help for me. Have a nice day, Thanks, Maiti <div class="gmail_quote">On Fri, Nov 5, 2010 at 5:07 AM, Toon Verstraelen <<a href="mailto:Toon.Ver...@ugent.be">Toon.Ver...@ugent.be</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi, Would someone care to take a look at (and possibly commit) the attached patch? I always have troubles with the mode selective regression tests when coding in Fist. The output seems to be very sensitive to numerical changes. I tried to understand a bit how the mode selective tests work, and noticed that the MS_RESTART file is always written by these tests. It is used by some of the other tests. The file name does not include a project name or anything. Just to reduce confusion, the attached patch adds a PRINT%MS_RESTART section to control this output and introduces a proper file name. The related tests are also updated in the patch. cheers, Toon -- Dr. ir. Toon Verstraelen Center for Molecular Modeling Ghent University Technologiepark 903, B9052 Zwijnaarde Belgium Tel: +32 9 264 65 56 E-mail: Toon.Ver...@UGent.be <a href="http://molmod.UGent.be/" target="_blank">http://molmod.UGent.be/</a> <a href="http://molmod.UGent.be/code/" target="_blank">http://molmod.UGent.be/code/</a> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div>