New Template from Scratch
Posted: Tue Aug 17, 2021 8:52 pm
Hi.
I'm following the instructions found in an online manual at http://vergil.chemistry.gatech.edu/~web ... gines.html to try to hand develop a new template for gromacs use within webmo.
I chose to use the tinker (and vasp) template files as a basis for modifications. However, I already have two main doubts (concerning tmpl files exactly):
1) In both templates it mentions the generation of different input files needed (in vasp, kpoints and poscar files, and in tinker, keyword, interactive and run files). That is extremely useful for my attempt, however I don't seem to find now to properly control the naming of these files created in each section of the template. Any suggestions?
2) In order to run gromacs, most times there is need for a preprocessing of the input files, generating a binary input file, before a second stage where the calculation is actually ran. I'm supposing I can run both processes, one immediately after the next, setting both commands in what the tinker template calls "run file".
Thanks a lot for any advise!
I'm following the instructions found in an online manual at http://vergil.chemistry.gatech.edu/~web ... gines.html to try to hand develop a new template for gromacs use within webmo.
I chose to use the tinker (and vasp) template files as a basis for modifications. However, I already have two main doubts (concerning tmpl files exactly):
1) In both templates it mentions the generation of different input files needed (in vasp, kpoints and poscar files, and in tinker, keyword, interactive and run files). That is extremely useful for my attempt, however I don't seem to find now to properly control the naming of these files created in each section of the template. Any suggestions?
2) In order to run gromacs, most times there is need for a preprocessing of the input files, generating a binary input file, before a second stage where the calculation is actually ran. I'm supposing I can run both processes, one immediately after the next, setting both commands in what the tinker template calls "run file".
Thanks a lot for any advise!