On 4/18/13 5:15 AM, Venkat Reddy wrote:
Dear all,
I want to reverse transform my CG lipid system to AA. I have been using
g_fg2cg but I am getting some errors (like "Atoms in the .top are not
numbered consecutively from 1"). So, I intend to use the script
top2psf.plwritten by Dr.Lemkul, so that I can avail the help of VMD in
cg2aa
conversion. Can we use it for pure lipid systems (say
POPC+CHOL+triglyceride+CE)?
When I tried to execute it, I am getting the following error
"Cannot open angles for reading: No such file or directory"
My script only works on a single molecule topology. It will not work for a
complex system like yours. Perhaps you can process each .itp file separately,
which may be of some use, but that will only potentially give you an AA
representation of a single molecule.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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