plumed2

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Hello, I'm using the MFILTER_* family of functions to construct my CV, but I found that in both MFILTER_MORE and MFILTER_LESS their derivatives are multiplied by a factor of val....

Liu0728

Python hills time average

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##### Description This is a tool I have used internally for some time. It can be used for "hills averaging", that is to process a hills file and produce another...

GiovanniBussi

This is for: @tetsuyamorishita I recently parallelized simplemd with OpenMP. Running with two threads (which we do by default on GitHub Actions) slightly changes the trajectories. The LogMFD tests were...

GiovanniBussi

Error compiling gromacs after patching due to libplumedKernel.so

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Hey team, Having troubles compiling gromacs 2020.5 after patching with plumed. I'm compiling on a cluster using gcc/6.4.0 and openmpi/4.0.5/gcc as modules. There are no obvious errors when compiling and...

WillGPoole

I think it does not cost too much effort

carlocamilloni

Currently, we have suffixes for files generated by different replicas. However, if a user by mistake writes the same file twice in the same replica, the file will be written...

GiovanniBussi

partial_tempering.sh only bond parameters

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Hello, partial_tempering.sh if I'm not wrong does scale both the bond parameters and the non bond ones (VdW and Q), so I was wondering if it would be possible to...

MauriceKarrenbrock

"cmd("isEnergyNeeded") should be only used after plumed initialization error" in gromacs 2019.4 + Plumed 2.6.2

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Dear all, I'm using GROMACS 2019.6 patched for PLUMED 2.6.2. Everything is fine when conducting metadynamics. However, when I tried -rerun, error yielded: Program: gmx mdrun, version 2019.4 Unknown exception:...

ghost

Very slow simulation with gromacs 2021 + plumed2 2.7.2

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Dear plumed developers, I am a Supercomputing Applications Specialist at Pawsey Supercomputing Centre. I have patched gromacs/2021 with plumed2/2.7.2 and I have run a test case provided by a user....

dipietrantonio

Dear developers, I'm trying to use plumed to perform HREMD simulations. Everything works well when only one MPI process is used for each simulation. However, if more than one MPI...

z-gong