Re: [gmx-users] flexible spc water model

2011-03-28 Thread Mark Abraham
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

Re: [gmx-users] flexible spc water model

2011-03-28 Thread Justin A. Lemkul
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

Re: [gmx-users] flexible spc water model

2011-03-28 Thread Nilesh Dhumal
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,

Re: [gmx-users] flexible spc water model

2011-03-25 Thread Justin A. Lemkul
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

[gmx-users] flexible spc water model

2011-03-25 Thread Nilesh Dhumal
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