Re: Running multiple-replicas metadynamics

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Thu Nov 09 2017 - 17:45:50 CST

Well, I think there is one thing you should try, don't you agree?

Giacomo

On Thu, Nov 9, 2017 at 6:19 PM, Prapasiri Pongprayoon <fsciprpo_at_ku.ac.th>
wrote:

> Sorry I forgot to tell that I used NAMD 2.10.
>
> On Nov 10, 2560 BE, at 4:38 AM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
> wrote:
>
> I suggest you do a "run 0" on each replica at a time, not simultaneously.
>
> Also, you don't need to keep restartfreq and colvarsRestartFrequency so
> high: set them at a large multiple of the other frequencies.
>
> Lastly, try running the sample test that I pointed you above: to have all
> the files needed, it may be best to download the whole package:
> https://github.com/Colvars/colvars/archive/master.zip
> and navigate to the folder namd/tests/library/011_multiple_walker_mtd
> There are two input files, for two replicas. If the example fails, you
> should inspect the files (they are all text) to see exactly where they are
> corrupt/broken.
>
> Giacomo
>
> On Wed, Nov 8, 2017 at 8:02 PM, Prapasiri Pongprayoon <fsciprpo_at_ku.ac.th>
> wrote:
>
>> Hi Giacomo,
>>
>> So sorry about keeping emailing to the list and bothering you.
>> I’m now confused about this. Each replica run was died within few
>> thousand - ten thousand steps and didn't reach the targeted num of steps--94eb2c1480fadcc74e055d9569ed--

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