[gmx-users] RE: Energy Minimization - not getting correct lipid area
Justin A. Lemkul
jalemkul at vt.edu
Tue Jun 12 18:36:27 CEST 2012
On 6/12/12 12:09 PM, Erica Hicks wrote:
> I am still working on this error but found that a possible error could be the way editconf was used to convert .pdb to .gro in Step 3. I used the command:
> editconf -f dppc128.pdb -o dppc128.gro
> Is this correct? Would it have been better to use pdb2gmx, instead? ( pdb2gmx –f input.pdb –o output.gro -o protein.top –inter ) Why use editconf?
Because all that's needed here is a file format conversion. Parameters for DPPC
are not present in most force field .rtp files, so pdb2gmx will throw a fatal
error. The job of pdb2gmx is to write a topology; outputting a coordinate file
is more or less a side effect. Since we already have a topology for DPPC, and
the coordinate file matches but simply needs to be in a different format,
editconf is the easiest solution.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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