PLUMED users

Hello, For your metadynamcis, the pace is too small, the height is too huge, even BIASFACTOR might be

Hi everyone, I had 2 queries using the Q6 module in 2.10 and 2.8 versions 1. I had been using the Q6

You have a molecule with charge -1, in a solution with 739 Na+ and 738 Cl-. You scale the charges of

Ah, of course! Thank you so much for the pointer! Shows you who is not a biologist (me!), doesn't

Excellent! Let us know if you have other issues Max On 6 Oct 2025, at 12:53, jamesm...@gmail.com <

Hi, I solved this, it was an error with my script. Blue Schmitz schrieb am Montag, 29. September 2025

Hi Mariana, Yes this is correct and makes sense. However, notice that if you bias is still moving a

Hi Olivia, Maybe you could try to split the problem into smaller pieces, and first focus on making

Hello all, I'm trying to prepare a PLUMED module for PR, but I'm having some trouble with the

Hello everyone, I am trying to estimate quantum free energy barrier for an isomerization process

Hi, I'm trying to use the wtm-eabf method, but the eabf/DRR keeps writing state files when the MD

Hi, how exactly did you fix the issue? I am running into the same problem and could not fix it yet.

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: