On 7/5/12 5:51 PM, jonas87 wrote:
Protein-water.pdb has the following line:
CRYST1 75.324 75.324 75.324 60.00 60.00 90.00 P 1 1
But after adding the NA/CL ions with genion the CRYST1 line is missing
entirely from the output file protein-solvated.pdb
Could this be because of the bug u mentioned?
Sounds about right.
I'm using the latest version of gromacs, that means this bug was
reintroduced?
Likely it was not fully fixed; I recall a change to editconf, but maybe genion
needs a look as well.
So it is ok to always output to .gro instead of .pdb?
Always.
-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
* Only plain text messages are allowed!
* 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
