Dear Timothy,
Thanks for the information. I'll eagerly wait for its implementation in the
next release. I have been using Chemshell for a long time. Suddenly, I
found this optimizer in the Amber 24 manual and I was excited to test it in
Amber.
Is there a way I can get an early patch/development copy just for a test
case? Sorry to be impatient.
Best regards
Kshatresh
On Mon, Jun 10, 2024 at 7:43 PM Timothy Giese <giese025.rutgers.edu> wrote:
> The DL-Find interface was pushed into the amber main branch only a few
> weeks ago. I doubt it will be publicly available until the next release of
> AmberTools. The manual is frequently updated as existing functionality
> becomes better documented, but it may – in rare instances – prematurely
> show a few features that are still in the development stage.
> ------------------------------
> *From:* Kshatresh Dutta Dubey via AMBER <amber.ambermd.org>
> *Sent:* Sunday, June 9, 2024 12:54 AM
> *To:* AMBER Mailing List <amber.ambermd.org>
> *Subject:* [AMBER] ntmin=5 not valid in Amber 24
>
> Dear Users,
>
> I am trying to use the DL-find optimizer during minimization. However, it
> shows ntmin=5 as an invalid keyword.
> I would appreciate it if someone could help me to figure out the issue. I
> am using following input file:
>
> # Minimization input for DL-FIND
> Minimize with DL-FIND
> &cntrl
> imin=1, ! Perform energy minimization
> ntmin=5,ntc=1,ntf=1, ! Maximum number of minimization cycles
> cut=8.0, ! Nonbonded cutoff distance (angstroms)
> ntb=1, ! Constant volume periodic boundary conditions
> ntpr=10, ! Print energy to output file every 50 steps
> ntr=0, ! No restraints on the system
> /
>
> # DL-FIND input section
> &dlfind
> optimizer='LBFGS', ! Optimizer type: Limited-memory
> Broyden–Fletcher–Goldfarb–Shanno
> maxcycle=1500, ! Maximum number of iterations for DL-FIND
> tol=1e-4, ! Energy convergence tolerance
> tole=1e-4, ! Gradient convergence tolerance
> itprfrq=10, ! Frequency of printing iteration progress
> verbosity=2,
> dl_log='dl_find.log', ! Log file for DL-FIND output
>
> --
>
>
> *************************************************************************************
> Kshatresh Dutta Dubey,
> Ph.D, Asst. Professor, Ramalingaswami Fellow,
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
>
> https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=05%7C02%7Cgiese025%40connect.rutgers.edu%7C42e15f7408f74ed3f3e608dc88405b96%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C638535057217452915%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=0VlbwQs9gsXvYL5mhn54y1Q%2BmTd4mrtzVWVmlmrXLr4%3D&reserved=0
> <http://lists.ambermd.org/mailman/listinfo/amber>
>
--
*************************************************************************************
Kshatresh Dutta Dubey,
Ph.D, Asst. Professor, Ramalingaswami Fellow,
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 10 2024 - 12:30:02 PDT
