Hi,
naga raju wrote:
Dear gmx users,
I am trying to equilibrate POPE lipid
bilayer. As per mailing list
(http://www.gromacs.org/pipermail/gmx-users/2006-May/021416.html.),
C6/C12 parameters are converted into sigma/epsilon. I
modified " H " atom type to opls_369 in pope.itp
file(show below).
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My question is
1) Where I have to modify H atom type
given in pope.itp file ( given that "added atomtype H
from opls_369 to match H expected by pope.itp" in
atomtypes section:
http://www.gromacs.org/pipermail/gmx-users/2006-May/021416.html.)
in this case modification of pope.itp is not necessary. You have to make
this change in "ffoplsaanb.itp":
Copy the line
opls_369 H 1 1.00800 0.400 A 0.00000e+00 0.00000e+00
to the bottom of the "[ atomtypes ]" section and replace "opls_369" by "H".
And don't forget to follow this additional tutorial by Chris Neale:
http://www.gromacs.org/pipermail/gmx-users/2006-September/023761.html
regards
Oliver
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