[gmx-users] segmentation fault
marcelomuller at hotmail.com
Sat Dec 29 19:51:24 CET 2007
Thank you Mark and Pragya,
I've checked out the .log file and I haven't seen any LINCS warning during the simulation, even in the last step. I believe, about the energy minimization and equilibration of the system, it's everything all right. Just in the last simulation I've decided to turn the pressure coupling off.
Well, I'm going to try to compile the new version of Gromacs and try to repeat all the process in double precision, maybe I'll be able to minimize more the energy of the system and correct some bad contacts.
Marcelo Müller dos Santos, Ph.D. student
Laboratorio de Tecnologia Enzimatica e Biocatalise
Departamento de Bioquimica e Biologia Molecular, Setor de Ciencias Biologicas, Centro Politecnico, Jardim da Américas, Curitiba - PR, Caixa Postal: 190-46, CEP: 81531-990
Phone: (+55) 41 3361-1658
Fax: (+55) 41 3266-2042
Veja mapas e encontre as melhores rotas para fugir do trânsito com o Live Search Maps!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users