plumed2

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HREX with plumed 2.7.2 + gromacs 2020/2021, stalls at random checkpoint writing

3

Dear plumed dev team, While trying to run REST2 via hrex, I'm having the following issue. At a random point (anything between 300ps to 3ns I have observed) into the...

simonlichtinger

Hi, I have successfully compiled gromacs (2021.4, 2020.6) with plumed patch using version (v2.8b,v2.7.3,v2.72), non plumed simulations are working absolutely fine with gromacs but simulations using -plumed plumed.dat file are...

KapilS25

PLUMED: I cannot understand line: PAIRENTROPY LABEL=s2 ATOMS=1-256 MAXR=0.7 SIGMA=0.0125 NLIST NL_CUTOFF=0.8 NL_STRIDE=4 PLUMED: Maybe a missing space or a typo?

10

I wanted to use the CV PAIRENTROPY which needs the files as attached here: (*) https://sites.google.com/site/pablompiaggi/scripts/pair-entropy-cv?authuser=0 I made a new folder named PAIRENTROPY inside my src/ folder and copy to...

nirzaa

Add Partitioned Families to PBMetaD

4

Hi all, I've been working with the Pfaendtner Research Group at the University of Washington on adding some new functionality. ##### Description This implements a Partitioned Families option for PBMetaD,...

lemmoi

Help wanted: How to reference the Q6 and it's derivatives defined in Plumed?

6

Hello. I want to use the Q6 defined in Plumed. But failed to find it in wrapper. I have two questions. 1. Is it compiled in libplumed.so or libplumedkernel.so? If...

tuoping

Request: compute CVs using only selected components (e.g. x y or z)

4

Dear Developers, I wonder whether you can let an option compute RMSD just for one component of coordinate (e.g., z-component)? It is necessary in some cases we need to evaluate...

thangckt

Dear plumed dev team, I am running several hrex funnel MetaD simulations and I noticed that the exchange rates act weirdly. Initially, I get (very) high exchange probabilities between all...

piffoz

New features that need TensorFlow link want to contribute

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Hi all, We(@amcadmus, @njzjz, @TablewareBox, @Dead-fisher) want to contribute our new features to PLUMED2, which can read TensorFlow graph files and use their outputs as biased force adding to the...

yanze039

After fixing #726 I noticed a randomly occurring failure on GHA with this error: ``` /home/plumed/plumed2/regtest/basic/rt-mpi6c/tmp FAILURE: exit code 134 terminate called after throwing an instance of 'PLMD::Plumed::ExceptionError' what(): +++...

GiovanniBussi

Problem with Plumed in Pyhton

5

Hello, I have a problem with Python API. The code given below takes results from metadynamics, do reweighting and create histogram. But the output file contains Nouns instead of histogram...

Gressy2113