Which is the suitable version of plumed to integrate or compile with gromacs 2019.6?

User discussions
1

I have Gromacs 2019.6 version installed in centos 7 linux. I have tried to compile plumed version “plumed-2.3.0” with gromacs.
The building procedure was successful but whenever i try to perform metadynamic simulations, gromacs doesnot recognize "- plumed " flag.

(base) [myousaf23@odae gromacs_mtd (copy)]$ gmx mdrun -v -deffnm md -nb cpu -plumed cv.dat
Error in user input:
Invalid command-line options
Unknown command-line option -plumed

For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation

gmx mdrun -plumed cv.dat -s md.tpr -deffnm step7_production.mdp
Error in user input:
Invalid command-line options
Unknown command-line option -plumed

For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation

some of the details i would like to share:
which plumed
~/Downloads/plumed-2.3.0/bin/plumed

to integrate plumed with gromacs 2019.6, i typed following commands in build folder of gromacs 2019.6 source directory.

(base) [myousaf23@odae build]$ cmake … -DGMX_BUILD_OWN_FFTW=OFF -DGMX_MPI=OFF -DREGRESSIONTEST_PATH=…/regressiontests-2019.6 -DGMX_SIMD:STRING=SSE4.1 -DGMX_EXTERNAL_PLUMED=ON -DPLUMED_LIBRARIES=~/Downloads/plumed-2.3.0/lib/libplumed.so -DPLUMED_INCLUDE_DIR=~/Downloads/plumed-2.3.0/include
– Configuring done
– Generating done
– Build files have been written to: /home/myousaf23/gromacs-2019.6/build
make
sudo make install
source /usr/local/gromacs/bin/GMXRC

please guide how to run metadynamic simulation under current scenario?

2

This is a question for PLUMED, not the GROMACS forum.

But if you are anyhow recompiling GROMACS it would be better to use the newest version of GROMACS that is compatible with PLUMED.

3

Thank you sir , for your quick response. I have just compiled 2019.6 version of gromacs with 2.8.3 version of PLUMED? But the issue is still the same. It’s not recognising the plumed flag. Please guide.

4

Did you read my replies? You need to ask this on Plumed mailing list.

And again, I suggest to use the newest versions of GROMACS and Plumed that are compatible.