On 10/5/12 1:00 PM, Elie M wrote:
I was able to find reasonable values of kb and b0 and inserted the info into
foplsaabon.itp. I am still getting an error; what I did is the following:
1- I went to ffoplsaa.n2t to check the OPLSA_XXX of the atoms.2- Next I check
the section [atomtypes] in fftoplsaa.nb and see to what symbol the oplsa_xxx
corresponds for example (OW). If the problem was in the [bonds] directive, I
plug the info there with the corresponding values of bo and kb and according to
the format there, and I save.
3- i run grompp again but in vain as I still get the same number of errors (as
I expect they should decrease in number if things were fixed).
Am I still missing something that i should have done apart from filling in the
numbers in ffoplsaabon.itp?
Whatever changes you made were apparently ineffectual. You need to make sure
that you are adding parameters in the correct directives (i.e. bonds in
[bondtypes], angles in [angletypes], etc). Without seeing exactly what you've
done, all I can say is that whatever you did wasn't correct. The approach is
theoretically sound, though.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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
