Janowicz, Adrianna C. wrote:
I used your tutorial but am getting the error message
WARNING 1 [file dpc.top, line 28]:
18915 non-matching atom names
atom names from dpc.top will be used
atom names from dpc.gro will be ignore
probably because my .top file was generated using a file generated thru
PRODRG (only inputing 23 DPC molecules and then specifying 65 of those
units) while the .gro file was created using the whole .pdb file of the
micelle containing all 65 units. How can I fix this error? -maxwarn 1
doesn't seem to be doing the trick.
I don't completely understand what you've done. PRODRG uses a single molecule
to produce a topology that can then be #included in the system topology. I
don't know how you inputted 23 molecules and then specified 65. What does this
mean?
Also note that PRODRG topologies are usually insufficiently accurate for actual
use in simulations:
http://www.gromacs.org/Downloads/Related_Software/PRODRG#Tips
The source of the error could be one of several problems, please see:
http://www.gromacs.org/Documentation/Errors#XXX_non-matching_atom_names
-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
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
