I am getting a warning from grompp about an angle restraint I have
specified:
WARNING 1 [file test1.top, line 18]
Duplicate atom index (1211) in angle_restraints
I specified the angle the same way as in gromacs 3.3, and I have seen no
documentation suggesting that angle restraints are specified differently
in version 4.
[ angle_restraints ]
; i j k l type theta0 fc mult
651 1211 1683 1211 1 67.0 1500 1
Is this a harmless warning or do I need to specify the angle differently?
Thanks,
Brian
The contents of test1.top are:
; Include forcefield parameters
#include "ffG43a1.itp"
; Include chain topologies
#include "protein.itp"
[ angle_restraints ]
; i j k l type theta0 fc mult
651 1211 1683 1211 1 67.0 1500 1
#include "extra_nacl.itp"
; Include water topology
#include "spc.itp"
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#endif
; Include generic topology for ions
#include "ions.itp"
[ system ]
; Name
Protein in water
[ molecules ]
; Compound #mols
protein 1
extra_nacl 1
SOL 14083
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
