Re: [gmx-users] Different force constants for different umbrella windows?
On 3/31/20 2:07 AM, Andreas Mecklenfeld wrote: Dear GROMACS users, I've a question regarding umbrella sampling and its evaluation with gmx wham. Is it possible to use different force constants for different umbrella windows? Yes. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com == -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] Different force constants for different umbrella windows?
Dear GROMACS users, I've a question regarding umbrella sampling and its evaluation with gmx wham. Is it possible to use different force constants for different umbrella windows? Thanks, Andreas -- M. Sc. Andreas Mecklenfeld Technische Universität Braunschweig Institut für Thermodynamik Hans-Sommer-Straße 5 38106 Braunschweig Deutschland / Germany Tel: +49 (0)531 391-2634 +49 (0)531 391-65685 Fax: +49 (0)531 391-7814 https://www.tu-braunschweig.de/ift https://www.tu-braunschweig.de/ift/agmolth -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
