Hi, thank you for your input. I did that. Now I'm getting this error.
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: toputil.c, line: 61
Fatal error:
Atomtype 'CA' not found!
-------------------------------------------------------
This doesn't make much sense, since in the dmpc.itp file, the 5th atom
of the DMPC residue has the name 'CA'.
Here's an excerpt from my pdb file. Any thoughts???
CRYST1 61.760 61.760 66.608 90.00 90.00 90.00 P 1 1
ATOM 1 CA DMPC 1 11.243 45.515 16.151 1.00 0.00
ATOM 2 CB DMPC 1 13.362 44.484 16.520 1.00 0.00
ATOM 3 CC DMPC 1 12.191 45.542 18.330 1.00 0.00
ATOM 4 NTM DMPC 1 12.503 45.614 16.897 1.00 0.00
[EMAIL PROTECTED] wrote:
place it in your .top file.
You can make it yourself. Make a file like this: (change the number of mols at
the bottom to reflect what you really have).
If you get a message like "double define statement" then try removing the
lipids.itp include. If you want to add a protein, make a .itp for your protein
and include that in the top file too. Make sure the order DMPC then SOL (or vice
versa) is the same between the .top file and the .gro file
; Include forcefield parameters
#include "ffG43a2x.itp"
; Include topologies
#include "lipid.itp"
#include "dmpc.itp"
#include "spc.itp"
[ system ]
; Name
[ molecules ]
; Compound #mols
DMPC 340
SOL 6729
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