PLUMED users

Hi! Unfortunately we didn't have time yet to port the REST2 implementation to newer gromacs

This is really helpful. Thanks a lot Gareth !! Best, Jay On Tuesday, 16 September 2025 at 04:35:13

Hello all, I was trying to run REST2 with Gromacs on RTX5080 cards. However, none of the following

My understanding is that many plumed functionalities do not support yet by gromacs2025.x I am running

Great, thanks! Arthur On Thursday, September 18, 2025 at 12:20:00 PM UTC+2 Gareth Tribello wrote: You

Dear PLUMED developers and users, I am writing to ask about a possible issue in the GPATH

OK good to know, perhaps it's time to switch to 2.10 then! Arthur On Wednesday, September 17,

To clarify, I see that it has VECTORA and VECTORB down at bottom where the variables are defined, but

Good. Please note that python wrappers and plumed libraries are cross compatible. You can use python

Hello I would suggest trying to take a diff of the log files in the different runs. It is possibile

Dear all: Sorry to bother again, this is my answer as a mark for my dumb mistake. I have always known

Gareth, This helps a lot! I was able to get this to work using Plumed-driver (when using the Plumed

Hello, Try to add the FLUSH action to your PLUMED input file: https://www.plumed.org/doc-v2.9/user-

Hi! No it is not. We have no API actually to pass the names from the MD code to PLUMED, so currently

Hi Marcelo, thank you for the clarification! With this context, why are you not just using CV1: COM

Dear Plumed Users,, I am trying to do SMAC analysis on my system. When I tried to run the code, I am

**[SOLVED]** Turns out that trjconv resets the atom numbers so that they start at 1 and are

Hello Everyone, I am trying to perform a test PESMD run with plumed, this was my input script:

Hello Everyone, I tried one particular change in the WT-Meta-eABF code, please tell me if I am wrong

You have to specify a restart drrstate file in the DRR action and put RESTART at the top of the

If you are using Colvars, please post your issue on https://github.com/Colvars/colvars/issues. OPES

Dear Plumed users, I'm running Hamiltonian Replica Exchange (HREX) simulations on a protein

Hi, I'm running umbrella‐sampling simulations in GROMACS + PLUMED and using the minimum distance

Dear PLUMED developers. We are also facing the same issue (free(): invalid pointer) when trying to

Hello, everyone, I just met the following error in the compiled plumed: void PLMD::PlumedMain::

Dear, I've got segmentation fault error for well-tempered molecular dynamics simulations (62610

Dear PLUMED users, I am currently investigating argon bubble nucleation and have chosen to use PLUMED

Dear all, I am trying to reproduce the metadynamics simulation based on Path CV from 10.1073/pnas.

Thanks Giovanni, This works fine unfortunately. Best wishes James (base) [jkrieger@fmg49 ~]$ ~/bin/

Hello PLUMED community, I want to set the bias potential of an angle so that the system mostly stays