[gmx-users] Regarding top2psf script
jalemkul at vt.edu
Thu Apr 18 12:41:30 CEST 2013
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
> conversion. Can we use it for pure lipid systems (say
> 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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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