[gmx-users] Simulated Tempering in Gromacs 5
mark.j.abraham at gmail.com
Wed Feb 15 03:10:26 CET 2017
It seems more than possible simulated tempering has had bugs of various
sorts that may or may not be fixed. How does version 2016.2 fare?
On Tue, Feb 14, 2017 at 5:44 AM Qin Qiao <qiaoqin47 at gmail.com> wrote:
> Dear all,
> I was trying to run a Simulated Tempering simulation with Gromacs 5.0.7.
> After adding the following parameters to the mdp file, I got Segmentation
> fault after grompp:
> simulated-tempering = yes
> sim-temp-low = 310
> sim-temp-high = 350
> simulated-tempering-scaling = linear
> temperature-lambdas = 0. 0.25 0.5 0.75 1
> I was puzzled... Could you please help explain a bit? Thanks in advance.
> BTW, I am also wondering how to input the weights of temperatures used in
> the Simulated Tempering.
> It would be really appreciated if you could help me figure it out.
> PhD in Bioengineering
> The Hong Kong University of Science and Technology
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * 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-request at gromacs.org.
More information about the gromacs.org_gmx-users