On 24/01/2012 9:24 PM, Anushree Tripathi wrote:
I have replaced all HW by H in ffnonbonded.itp.After executing the
command:
grompp -f minim.mdp -c dppc128.gro -p topol_dppc.top -o em.tpr
I am getting this error:
File input/output error:
dppc128.gro
This file likely does not exist. Use a file that exists.
should I replace all HW with H (without delecting numbers that is
given in dppc128.pdb alongwith HW) in dppc128.pdb file?
Think first. grompp hasn't complained about the contents of this file,
because it hasn't seen it. So don't make changes that aren't in the
tutorial that aren't fixing the problem.
Mark
On Mon, Jan 23, 2012 at 6:41 PM, Justin A. Lemkul <jalem...@vt.edu
<mailto:jalem...@vt.edu>> wrote:
Anushree Tripathi wrote:
I am going through the Justin Lemku tutorial for KALP15 in
DPPC. I have
reached step three, when I try to generate a trp file for DPPC
only by
means of :
grompp -f minim.mdp -c dppc128.gro -p topol_dppc.top -o em.tpr
I get the following warning:
Fatal error:
Atomtype OW not found
Any idea as to what causes this problem?
You constructed the force field incorrectly by deleting or
commenting out a line (or more) related to OW. Re-check the
instructions provided in the tutorial.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu <http://vt.edu/> | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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