From: Ching Wong (wongcw_at_TITAN.SFASU.EDU)
Date: Wed Jul 19 2006 - 14:02:32 CDT
Hi all, sorry to bother.
I am trying to build psf file for a pdb (x-ray structure with hydrogens
added according to pKas).
I try to take out the segment and guesscoord commands but it wouldn't
work, but I don't want to add any hydrogens at all. Any idea of what
the script should be?
Thanks.
Jas
Mine is
package require psfgen
topology top_all27_prot_lipid.inp
alias atom ILE CD1 CD
(I try to take out this part, but it doesn't work)
segment A {pdb 56Ac2m.pdb}
patch DISU A:34 A:120
patch DISU A:168 A:171
patch ASPP A:114
patch ASPP A:140
patch ASPP A:239
patch GLUP A:162
patch GLUP A:201
coordpdb 56Ac2m.pdb A
guesscoord
writepdb new.pdb
writepsf new.psf
-------
Jasmine
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