Bing Bing wrote:
Dear All,
Hi! I 'm using Charmm-gui to generate an empty membrane pdb and toppar,
i managed to get the charmm topology from toppar directory. With that,
I'm trying to put additional lipid topology from charmm-gui into
/charmm27.ff/lipids.rtp (gromacs4.5.4) for my empty membrane. But with
pdb2gmx, it failed to recognize the residue type with the error "Residue
not found in residue topology database".
May i know in the rtp file format, is the spacing crucial in order for
gromacs to process?
Manual section 5.6.1. You can use the other .rtp entries in the force field as
a guide. Whitespace is unimportant.
Note that you may get a mess of topologies if you run pdb2gmx on a complete
membrane, especially if the it's a pure membrane. pdb2gmx is intended for
construction topologies from repeat units, e.g. to build proteins and other
(mostly) linear polymers. If you want to use pdb2gmx, you're better off doing
so an a coordinate file of a single lipid and using that as an #included
topology in the system .top. Much cleaner.
-Justin
thank you in advance.
best regards,
bing
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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