[gmx-users] Simulated Tempering in Gromacs 5

[Mark Abraham]

Hi,

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?

Mark

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.
>
>
> Best,
>
>
> Qin
>
> --
> PhD in Bioengineering
> The Hong Kong University of Science and Technology
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