[gmx-users] psf 2 top

andrea carotti andcar at chimfarm.unipg.it
Wed Sep 5 14:14:55 CEST 2007


Hi all,
I've performed my MD simulations using the charmm FF and NAMD (so
pdb,psf and dcd files). Now i would like to use the great GMX analysis
tools. I've successfully converted the dcd file in trr (using catDCD).
Now the next step I'd like to do is the psf to top conversion. I've seen
on the vmd site that a top2psf script is present but it not do the
reverse conv that i need. I would prefer to not pass through pdbs.I
would like to do this to not loose corrispondences of atoms and to not
miss parameters for not typical residues that I'm using (like
phosphrilated serines).
Is there someone that could help me on this topic?
Thanks in advance
Andrea





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