hi all
i need to optimize my forcefield parameter for my molecule . but I don’t know how I can do it . can anyone introduce some tutorial and software about?
thanks
Without more information about your molecule and your chosen force field, there’s not much anyone can do to help you. This kind of thing (building molecules, force field optimization, choice of force field, etc.) is best learned/taught in person. I recommend asking someone at your institution who is knowledgeable in molecular dynamics to help guide you.
Will
hi will
my molecule is ethylene carbonate . and force field charmm . i appreciate if you help me
there are loads of information about parameterizing for CHARMM available.
for starters, you are more likely to get help on that in the CHARMM forums, and you will probably be better off working on parameterization with MD codes like CHARMM itself or NAMD and using the corresponding support tools additional computational tools.
the way to go about it is to start with carefully studying the publications describing the CHARMM force field. then you can look into what are the “rules” and strategies employed to get the parameters. a starting point can often be had from the charmm gui webpage. using LAMMPS for any but the actual production calculations, will be a bad idea.
please also note, that force field parameterization is an advcanced MD topic, thus you will need some significant in-person assistance and guidance.
there are tutorials available, but they are useless if you don’t understand what you are doing, and that takes time and effort and the right attitude.
at this point, this is becoming off-topic for this mailing list, so please ask any follow up questions in more suitable forums.
thanks,
axel.
thank you axel because of your valuable comments