On 10/05/2011 1:04 PM, sreelakshmi ramesh wrote:
Dear Mark,
i followed the same stuff in the tutoriali created
the table and tried the following command
*
grompp -f em.mdp -p tol.top -c nacl3.pdb*
i got the following etrrors
Ignoring obsolete mdp entry 'title'
Ignoring obsole
Dear Mark,
i followed the same stuff in the tutoriali created the
table and tried the following command
*
grompp -f em.mdp -p tol.top -c nacl3.pdb*
i got the following etrrors
Ignoring obsolete mdp entry 'title'
Ignoring obsolete mdp entry 'cpp'
Back Off! I just backed up mdout.
On 10/05/2011 2:20 AM, sreelakshmi ramesh wrote:
i had three tables one for solvent na and solvent cl ions (obeying lj
potential) and na ,cl obeying my own potential.i have the following
mdp file
em.mdp
title = nacl
cpp = /usr/bin/cpp ; the c preprocessor
define= -DEFLEXIBLE
integrator = md
dt
i had three tables one for solvent na and solvent cl ions (obeying lj
potential) and na ,cl obeying my own potential.i have the following mdp file
em.mdp
title = nacl
cpp = /usr/bin/cpp ; the c preprocessor
define= -DEFLEXIBLE
integrator = md
dt = 0.001 ; ps !
nsteps = 6
nstlist = -1
ns_type =
On 9/05/2011 4:01 PM, sreelakshmi ramesh wrote:
i had followed the instructions in themnaual for ninbonded
interactions adn had created two tables one for nacl adn other table
for water ion interations...
That's not "I really don't have any idea on how to do this". Please ask
the question yo
i had followed the instructions in themnaual for ninbonded interactions adn
had created two tables one for nacl adn other table for water ion
interations...i wanted some information on how to use these tables for
starting thee simulation
On Mon, May 9, 2011 at 11:20 AM, Mark Abraham wrote:
> On 9
On 9/05/2011 3:46 PM, sreelakshmi ramesh wrote:
dear gmx users,
i have to simulate nacl in water...the system
is acubic box with just one na adn one cl ion in tip3p water.i wanted
to use a buckingham potential for na adn cl interaction and lennard
jones for water -ion
dear gmx users,
i have to simulate nacl in water...the system is
acubic box with just one na adn one cl ion in tip3p water.i wanted to use a
buckingham potential for na adn cl interaction and lennard jones for water
-ion intercation.i really dont have any idea on how to do
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