On 6/8/12 11:04 AM, Turgay Cakmak wrote:
Hi all,
I have 2 questions related to the electrostatic energy of the system..
1) Is *total electrostatic energy* equal to *Coulomb-(SR)* + *Coul.-recip*. OR
*Coulomb-14* + *Coulomb-(SR)* + *Coul.-recip*. I am so confused.
The total electrostatic en
Hi all,
I have 2 questions related to the electrostatic energy of the system..
1) Is *total electrostatic energy* equal to *Coulomb-(SR)* + *Coul.-recip*.
OR *Coulomb-14* + *Coulomb-(SR)* + *Coul.-recip*. I am so confused.
I specified in my .mdp file;
coulombtype = PME
rvdw = 1.0
rlist = 1.0
rco
On 17/11/2010 12:24 AM, nishap.pa...@utoronto.ca wrote:
Hello,
It doesn't contribute as such. I was using a different force field
before OPLSAA and it was all atom so I could make the charges zero in
the topology file, I wanted to do the same.
Being all-atom or not has nothing to do with
Hello,
It doesn't contribute as such. I was using a different force
field before OPLSAA and it was all atom so I could make the charges
zero in the topology file, I wanted to do the same.
Quoting "Justin A. Lemkul" :
Mark Abraham wrote:
On 16/11/2010 7:14 AM, nishap.pa...@utoronto.
Mark Abraham wrote:
On 16/11/2010 7:14 AM, nishap.pa...@utoronto.ca wrote:
Hello,
I want to turn off electrostatic interactions between CH4 and SOL
in my system. I am using ffG53a6 forcefield for CH4 and spc for my
water model. CH4 is an united atom and so I can't make the charges
zero
On 16/11/2010 7:14 AM, nishap.pa...@utoronto.ca wrote:
Hello,
I want to turn off electrostatic interactions between CH4 and SOL
in my system. I am using ffG53a6 forcefield for CH4 and spc for my
water model. CH4 is an united atom and so I can't make the charges
zero in the topology. Is the
Hello,
I want to turn off electrostatic interactions between CH4 and SOL
in my system. I am using ffG53a6 forcefield for CH4 and spc for my
water model. CH4 is an united atom and so I can't make the charges
zero in the topology. Is there any other way I can turn off
electrostatic inter
Several messages that I sent yesterday look like they never made it to the list,
for some reason. Sorry if this is a double-post, just trying to get the reply
out there...
Aswathy wrote:
Dear Gromacs users,
I want to find the electrostatic interaction energy between ligand and
protein, wa
Dear Gromacs users,
I want to find the electrostatic interaction energy between ligand and
protein, water and ligand during SMD of the ligand through the channel. I
have used g_energy but, I need to plot the energy against Z axis of the
channel.
Could you please help me.
Thanks in advance,
--
A
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