ckut...@gwdg.de
Para: gmx-us...@gromacs.org
Enviadas: Sexta-feira, 22 de Agosto de 2014 2:47:40
Assunto: Re: [gmx-users] Interteting flooding results
Hi,
On 21 Aug 2014, at 23:27, Ricardo O. S. Soares rsoa...@fcfrp.usp.br
wrote:
Dear users,
could anyone give me some general
Hello colleagues,
I apologize if this list isn't the most appropriate place to such topic, but
I'm looking for some good conferences/symposiums (etc) about Molecular
Mechanics, structural biology, computational biology and related areas, and I'd
like to know if someone has any suggestions.
with Martini system
On 25.04.2014 00:07, Ricardo O. S. Soares wrote:
I ran an NVT equilibration of a 24mi CG Martini atoms and detected
the formation of vacuum spots on the solvent.
CG Martini has many sphere types, did you solvate your system
with 24x10^6 MARTINI-W segments?
The whole system
sites, letting the system equilibrate again
(NVT,
since the system size should pretty much match the equilibrium
pressure
density).
Cheers,
Tsjerk
On Apr 25, 2014 8:06 AM, Mirco Wahab
mirco.wa...@chemie.tu-freiberg.de
wrote:
On 25.04.2014 00:07, Ricardo O. S. Soares wrote:
I ran an NVT
Dear colleagues,
I ran an NVT equilibration of a 24mi CG Martini atoms and detected the
formation of vacuum spots on the solvent.
However, the log file shows a very large negative pressure (about -4e+28) all
the time, since the beginning.
Despite the negative pressure, when I turn pressure
Dear GMX users ,
I uploaded a python script to the user contributions section of the GROMACS
website (http://www.gromacs.org/Downloads/User_contributions/Other_software),
it's called readHBmap.py.
The idea behind the script is to allow the user to read the hydrogen bond map
matrix file
