Dear LAMMPS Developers,
I am trying to test an experimental code for QM/MM molecular dynamics simulations in LAMMPS. But it requires to download a QE snapshot from SVN repository.
Could you please tell me how to download that ?
https://github.com/lammps/lammps/tree/master/lib/qmmm
At the time of this writing (July 2016) you have to download a
QE snapshot (revision 12611) from the SVN repository, since no
official release with the completed QM/MM support code has been
made available yet. The current plan is to have a usable QM/MM
interface released with the next Quantum ESPRESSO release version 6.0.
Best regards
Dear LAMMPS Developers,
I am trying to test an experimental code for QM/MM molecular dynamics
simulations in LAMMPS. But it requires to download a QE snapshot from SVN
repository.
no, it doesn't. it says, that the snapshot was required in july 2016. it
also says, that QE version 6.0 (or later) was supposed to contain the
compatible QM/MM code.
Could you please tell me how to download that ?
have you tried the recent QE releases (6.1 or 6.0)? that would be the
logical thing to do.
one more general remark. compiling a QM/MM code is a tricky thing, since
you have to configure, compile and link two different software packages,
know/learn how they work and then also the glue code. if you are struggling
at this step already (how difficult is it to look up on the web to check
out a specific revision from an SVN repository?), you will likely need to
find (local!) help from somebody with more experience in software
development, or you will be in big trouble. it is not going to get easier.
axel.
https://github.com/lammps/lammps/tree/master/lib/qmmm