[gmx-users] charmm forcefield patches in gromacs

Gurunath Katagi gurunath.katagi at gmail.com
Sat Mar 29 07:22:51 CET 2014

Dear all,
I want to do a simulation of protein containing phosphotyrosine using
charmm forcefield (c32b1). A patch to obtain phosphotyrosine has been
included in top_all27_prot_na_all.rtf file as TP2 (c32b1/toppar/stream dir).

But i see that, in the aminoacids.rtp this patches havent been included. Is
there a way to include these patches into this forcefileld and run the
simulation using gromacs.
The obvious thing I can do is to add these patches as new residues and so
on as given in the "how to add a resiude to forcefield ?
Is there any alternative to include this patches . ?

and also, can gromacs team care of including all other residues in the next
release.. ?

thank you

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