On Thu, Mar 25, 2021 at 8:20 PM Satyen Dhamankar <[email protected]> wrote: > > Hello, > > I am new to coarse-graining and VOTCA, and I want to install VOTCA to run > coarse-grained simulation in GROMACS. I use GROMACS 2020.5, and have it on my > system. Gromacs 2020.5 won't work as it doesn't have support for tabulated interactions. You build VOTCA with BUILD_OWN_GROMACS=ON below, so it will download and build gromacs 2019.6 for you. > > I used the following script to get votca on to my system, built for GROMACS, > obtained from https://www.votca.org/csg-tutorials/README.html > > prefix=~/votca > > version=master # or 'stable' or 'v1.4.1' > > git clone -b ${version} --recursive https://github.com/votca/votca.git > > cd votca > > mkdir build > > cd build > > cmake -DBUILD_OWN_GROMACS=ON .. > > make -j5 > > make install > > I collected the stderr and stdout after running this script and attached it > to this file. Looking at your output, it seems eigen is missing. CMake warns about that a couple of times. Also you gcc might be a bit old.
> > My question is, is the software package that I have downloaded meant for > GROMACS simulations, and GROMACS simulations only? Would I need to download > the non-GROMACS version if I were running simulation using LAMMPS? VOTCA will support all MD packages that are on the system. Only gromacs needs to be there at compile time, the others just need to be there at runtime. If you are planning to use LAMMPS you can also build VOTCA without gromacs support. > > Should I be concerned by the standard output/standard errors that have taken > place? there seem to be plenty of things, and I honestly don't know how to > process all of the information... Yes, see my comments above. Christoph > > Thank you for any advice you have! > > Satyen > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/c7de45e4-68de-4f46-ad08-8da9a28377c6n%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e7Ybu0D8%3DvQKGJZ1vWqw9tyBH-q_QVkfCPhKiz0d8c41w%40mail.gmail.com.
