Justin A. Lemkul wrote:
Hi All,
I'm building a system consisting of a protein complex with a few ligands
free in solution at the outset of the simulation. I'm using genbox -ci
-nmol to insert the ligands prior to solvation. I'm using version 4.0.3
on a dual-core Intel MacBook. The following command fails:
genbox -cp complex_newbox.gro -ci lig.gro -nmol 10
The command works, however, for values of -nmol < 4. The command with
-nmol 10 works on another machine, an AMD64 Ubuntu box, so this problem
appears specific to my Mac. Using genbox from version 3.3.3 works just
fine on the MacBook, and both 4.0.3 and 3.3.3 were built using the same
compilers (gcc suite, version 4.0.1).
The last few lines of genbox.log from -debug 1 are:
No fcdata or table file name passed, can not read table, can not do
bonded interactions
Going to determine what solvent types we have.
...in case that's helpful. Any ideas why this may have broken, or why
it may be specific to my Mac?
Thanks,
Justin
please enter a bugzilla for this.
--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
sp...@xray.bmc.uu.se sp...@gromacs.org http://folding.bmc.uu.se
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