GROMACS version: 5.1
GROMACS modification: No
Energy minimization isnt progressing at all.
Im running multiple molecules of loratadine in water. 6x loratadine.
I havent come across such a situation before. Does anyone have experience with this?
Here is my .mdp file for reference.
Nothing gets printed to the terminal unless you invoke mdrun in verbose mode. Is your .log file being updated? Any other output files?
As you’re being warned, you’re only using plain C kernels, which will be horribly slow. You’re going to get the worst performance GROMACS can give :) You should optimize your installation, and cmake should be doing this for you.
Please also note that version 5.1 is insanely old and is no longer supported software. I strongly recommend using a modern version, e.g. 2020.
Hi Justin, yes i just realised the run is progressing. It just took much much much longer than i had expected with similar systems. Am tracking it by the log file.
I am actually using gromacs that was integrated by another software into its platform, basically hitching a ride on its gromacs directory/folder.
Reason for this is i find it immensely complicated to install gromacs into windows. I have no experience with linux/unix systems and i really do not understand the installation guide.
I’ve tried to set it all up more than twice and i just end up in a big mess of files that dont seem to be heading anywhere.