Re: [gmx-users] Velocity autocorrelation function

2011-08-18 Thread Dommert Florian
On Thu, 2011-08-18 at 15:44 +0200, Elton Carvalho wrote: > On Mon, Aug 15, 2011 at 11:16 PM, Nilesh Dhumal > wrote: > > Using g_velacc I can calculate the velocity autocorrelation function of a > > group as a vector. > > > > Can I calculate the velocity autocorrelation function as a scalar? >

Re: [gmx-users] Velocity autocorrelation function

2011-08-18 Thread Elton Carvalho
On Mon, Aug 15, 2011 at 11:16 PM, Nilesh Dhumal wrote: > Using g_velacc I can calculate the velocity autocorrelation function of a > group as a vector. > > Can I calculate the velocity autocorrelation function as a scalar? My naïve suggestion would be to take the norm of that vector. -- Elton C

[gmx-users] Velocity autocorrelation function

2011-08-15 Thread Nilesh Dhumal
Hello, Using g_velacc I can calculate the velocity autocorrelation function of a group as a vector. Can I calculate the velocity autocorrelation function as a scalar? I am using Gromacs 4.0.7 version. Thanks Nilesh -- gmx-users mailing listgmx-users@gromacs.org http://lists.grom

Re: [gmx-users] Velocity autocorrelation function of water using g_velacc

2011-05-23 Thread David van der Spoel
On 2011-05-23 20.52, Justin A. Lemkul wrote: Andrew DeYoung wrote: Hi, I have run a simulation of 254 SPC/E water molecules in a cubic box of edge length 19.660 Angstrom. I have used the gromacs utility g_velacc to calculate the velocity autocorrelation function for the motion of only the oxyg

Re: [gmx-users] Velocity autocorrelation function of water using g_velacc

2011-05-23 Thread Justin A. Lemkul
Andrew DeYoung wrote: Hi, I have run a simulation of 254 SPC/E water molecules in a cubic box of edge length 19.660 Angstrom. I have used the gromacs utility g_velacc to calculate the velocity autocorrelation function for the motion of only the oxygen atoms. When I plot the velocity autocor

[gmx-users] Velocity autocorrelation function of water using g_velacc

2011-05-23 Thread Andrew DeYoung
Hi, I have run a simulation of 254 SPC/E water molecules in a cubic box of edge length 19.660 Angstrom. I have used the gromacs utility g_velacc to calculate the velocity autocorrelation function for the motion of only the oxygen atoms. When I plot the velocity autocorrelation function versus t

RE: [gmx-users] velocity autocorrelation function.

2010-06-03 Thread #ZHAO LINA#
On 2010-06-03 08.23, #ZHAO LINA# wrote: > Hi, > > When I looked up the manual about the autocorrelation (Chapter 8.5. > Correlation functions). There is a very general (simple) descriptions. I feel > I need a bit more deep-relevant references. > gmx_velacc.c (g_velacc) which computes the veloci

Re: [gmx-users] velocity autocorrelation function.

2010-06-02 Thread David van der Spoel
On 2010-06-03 08.23, #ZHAO LINA# wrote: Hi, When I looked up the manual about the autocorrelation (Chapter 8.5. Correlation functions). There is a very general (simple) descriptions. I feel I need a bit more deep-relevant references. gmx_velacc.c (g_velacc) which computes the velocity autocorr

[gmx-users] velocity autocorrelation function.

2010-06-02 Thread #ZHAO LINA#
Hi, When I looked up the manual about the autocorrelation (Chapter 8.5. Correlation functions). There is a very general (simple) descriptions. I feel I need a bit more deep-relevant references. gmx_velacc.c (g_velacc) which computes the velocity autocorrelation function, it's really hard for me