[gmx-users] pdb2gmx error
Shima Arasteh
shima_arasteh2001 at yahoo.com
Wed Jun 27 17:58:03 CEST 2012
Hi all,
I got this error :
Atom CA is used in an interaction of type improper in the topology database, but an atom of that name was not found in residue number 2.
I checked the pdb file and rtp file.
.rtp file:
[ SER ]
[ atoms ]
N N -0.280 0
H H 0.280 0
CA CH1 0.000 1
CB CH2 0.150 2
OG OA -0.548 2
HG HO 0.398 2
C C 0.380 3
O O -0.380 3
.pdb file:
ATOM 10 N SER 2 -3.181 3.235 3.442
ATOM 11 CA SER 2 -3.363 4.671 3.524
ATOM 12 C SER 2 -4.135 5.054 4.778
ATOM 13 O SER 2 -5.272 4.628 4.966
ATOM 14 CB SER 2 -4.138 5.196 2.320
ATOM 15 OG SER 2 -4.296 6.612 2.437
I guess they are in agreement, so what's the problem?
Sincerely,
Shima
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