vladislavivanistsev
commented
7 years ago Hi Matteo,
It is probably my mistake. Yet, let me check this out. I shall return to work in August. Could you please remind me about this question in two weeks.
Regards, Vladislav
Hi, thanks a lot for the topologies, your work has been very useful for me. I have a question about the improper dihedrals of the bmim cation. In the prof. Padua github page I've seen that they are:
improper imidazolium ring
CR CW NA CT opls 0.0000 8.3680 0.0000 0.0000 CR CW NA HA opls 0.0000 8.3680 0.0000 0.0000 NA NA CR HA opls 0.0000 9.2048 0.0000 0.0000 NA NA CR CT opls 0.0000 9.2048 0.0000 0.0000 NA CW CW HA opls 0.0000 9.2048 0.0000 0.0000
but in your topology they are:
5 13 1 3 5 0.000 8.370 0.000 0.500 ; CW C1 NA CR 7 9 2 3 5 0.000 8.370 0.000 0.500 ; CW C1 NA CR 2 4 3 1 5 0.000 9.205 0.000 0.500 ; NA HA CR NA 6 7 5 1 5 0.000 9.205 0.000 0.500 ; HA CW CW NA 5 8 7 2 5 0.000 9.205 0.000 0.500 ; CW HA CW NA **
so the atoms taking part to the dihedrals seem different. Is it just a mistake or there is something I am missing? Thank you in advance for your answer, this would really help me.
Matteo