On 28/03/2011 11:29 PM, Nilesh Dhumal wrote:
I want to calculate the vibrational spectra of water by fourier transfom
of velocity autocorrelation function. TO study stretching and bending
vibration I have to use spc flexible water model.
You probably should to use a flexible water model, but ma
Nilesh Dhumal wrote:
I want to calculate the vibrational spectra of water by fourier transfom
of velocity autocorrelation function. TO study stretching and bending
vibration I have to use spc flexible water model.
Well, hopefully someone has proven that this should be possible. SPC was
des
I want to calculate the vibrational spectra of water by fourier transfom
of velocity autocorrelation function. TO study stretching and bending
vibration I have to use spc flexible water model.
Nilesh
On Fri, March 25, 2011 12:02 pm, Justin A. Lemkul wrote:
>
>
> Nilesh Dhumal wrote:
>
>> Hello,
Nilesh Dhumal wrote:
Hello,
I am want to use flexible spc water model for my simulation.
Might I inquire as to why? SPC was parameterized to be rigid, and as has been
stated numerous times across the list, flexible water should not be used.
I define=-DFLEX_SPC in my mdp and mentioned
Hello,
I am want to use flexible spc water model for my simulation.
I define=-DFLEX_SPC in my mdp and mentioned #include "spc.itp" in my .top
file.
Does it correct?
I am using gromacs 4.0.7 version.
Thanks
Nilesh
dipcorr.pdf
Description: Adobe PDF document
--
gmx-users mailing listg
5 matches
Mail list logo