Dear Sir, I am learning votca. Now, I have done spce water model atomistic md run. In the spce/atomistic foolder, grompp.mdp contains integrator as "sd" . And, I used this settings for short MD run. Then, used csg_tool to compute rdf of CG-CG beads and compared with CG-CG with ibi. Then, I dint understand the "Running ibi" part of the spce model. It has been asked to reduce the number of MD steps in grompp.mdp and adjust the equilibration time in the settings.xml file. Exactly how to adjust this and why ? I have skipped the "Running ibi" option.
Second;y, I did force matching part exactly. But, dint understand exactly what is happening. Like, If I want to generate gromacs compatible forcefield.itp for a coarse grained model and perform MD simulation using gromacs. THen, how can I generate ttp file for a molecule. Thanks & Regards Kankana Bhattacharjee -- 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/c6eaf8c8-1963-4772-9800-dc9d839dd0bbn%40googlegroups.com.
