On 20/12/11, priya thiyagarajan <priya.thiyagaraja...@gmail.com> wrote: > hello sir, > i go through the manual and your link.. > i need to add BFC residue type in rtp file and residuetype.dat.. > thing is i need to include charges angles bonds dihedrals impropers for > residue in my rtp file ,, > > i dono how to define its value.. > mine is 14 carbon fattyacid..(BFC) > give some idea to define my residue,, > Actually with such species it is usually more a matter of choosing which atom types should be used for which atom, which usually determines the above parameters, which will then be looked up automatically, just as for the other .rtp entries. Parameters probably already exist in your force field for a fatty acid, and if they don't, that's probably a good reason to choose another force field.
Mark
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