ASHWINI JAYAPRAKASH wrote:
Hi,
I am a new gromacs user and have problems creating a topology file using
the pdb2gmx command for simulating a six helix bundled alamethecin in
lipid bilayer.
when I use the command :
pdb2gmx -f almN6start -o almN6start.gro -p almN6start.top
I get the error :
Program pdb2gmx, VERSION 3.3.1
Source code file: pdb2gmx.c, line: 393
Fatal error:
Atom CA in residue ACE 1 not found in rtp entry with 6 atoms
while sorting atoms
This means what it says. pdb2gmx is finding a CA atom in an ACE residue
in your coordinate file that it can't reconcile with the .rtp entry for
ACE for the force field you're using. If this doesn't make any sense,
you should read chapter five of the manual thoroughly. Probably the
first four chapters are also worth reading too.
Mark
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