Please keep all Gromacs-related correspondence on the gmx-users list. I am not
a private help service. I am CC'ing the list and would ask that all further
discussion occur there.
rasmiprava samal wrote:
<snip>
ERROR 1 [file topol.top, line 20758]:
No default Ryckaert-Bell. types
You have a dihedral that does not exist in the force field. Either find
parameters for it, or derive them yourself.
Opening library file /usr/share/gromacs/top/spc.itp
Opening library file /usr/share/gromacs/top/ions.itp
Excluding 3 bonded neighbours molecule type 'Protein_A'
Excluding 2 bonded neighbours molecule type 'SOL'
NOTE 1 [file topol.top, line 27729]:
System has non-zero total charge: -3.640000e+00
Your topology is badly broken. This net charge should be an integer.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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