[gmx-users] how to creat new.rtp for acetylated lysine (ALY)
mehreen_jan1990 at yahoo.com
Mon Dec 4 11:27:18 CET 2017
Hope you all will be fine.
Version : Gromacs5.1.4
Thank you for your reply. According to your advice I have pasted parameters for acetylated lysine (ALY) from “stream/prot/toppar_all36_prot_modify_res.str (RESI ALY)” in the Charmm36ff (merged.rtp). As you suggested that just create a new .rtp entry based on LYS and add it to residuetypes.dat. Can we rename merged.rtp with new .rtp? How to create new.rtp? Can we add ALY as protein in residuetypes.dat? When we past ALY parameters in merged.rtp gives the following error
:at line ALY error *.
I have removed these asterisk (*) but it gives the following error:
: in .rtp file in residue ALY at line
: Atom N NH1 -0.47 !.
Would you like to please tell me how these parameters should be integrated in any force field or in Charmm36 that it works smoothly.
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