Hello, I have an amino-acid (eg. glycine) and water mixture, and by using charmm36 ff forcefield, I got the topology file through gmx pdb2gmx -f abc.pdb -o abc.gro command. 1] In the topology file, the charges for each atom are assigned. from where are these charges assigned..?? is it from the .rtp file, itp file..??
2] If so, I compared the charges in the generated topology file and in the merged.rtp file, but the charges are different in both the files... 3] I even checked in the ffnonbonded.itp file, but here for all the atom types the charges are 0.00 only...(why is this so...??) So, from where (or) where are the charges specified..in which file Any suggestions are appreciated... -- With Best Regards, DILIP.H.N Ph.D Student <https://mailtrack.io/> Sent with Mailtrack <https://mailtrack.io/install?source=signature&lang=en&referral=cy16f01.di...@nitk.edu.in&idSignature=22> -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
