[gmx-developers] PQR support for pdb2gmx

[Martin Höfling]

Am Mittwoch, 26. September 2007 schrieb hessb at mpip-mainz.mpg.de:
> Ah, so your original mail was unclear.
> You said "allowing to write",
> but I guess you meant "allowing to read".

Hmm, it think "write" should be correct. 

Basically, the following should be accomplished:

mystruct.pdb  -----(select gromacs ff)----->mystruct.pqr

i modified pdb2gmx for this, to do this directly but

mystruct.pdb + dummy.mpd ---(select gromacs ff)--> dummy.tpr
dummy.tpr  ------(usage of editconf's -grasp option) ----->mystruct.pqr

So is this what you thought too?

Best
	Martin

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