Re: [gmx-users] Heat of vap

2011-04-03 Thread David van der Spoel
On 2011-04-04 01.32, Justin A. Lemkul wrote: Elisabeth wrote: Elisabeth wrote: Dear David, I followed your instructions and calculated Heat of vaporization of my alkane once with one molecule in gas phase (no cutoff) and once with equivalent number of molecules as in liquid phase as Just

Re: [gmx-users] Heat of vap

2011-04-03 Thread Justin A. Lemkul
Elisabeth wrote: Elisabeth wrote: Dear David, I followed your instructions and calculated Heat of vaporization of my alkane once with one molecule in gas phase (no cutoff) and once with equivalent number of molecules as in liquid phase as Justin

Re: [gmx-users] Heat of vap

2011-04-03 Thread Elisabeth
> > Elisabeth wrote: > >> Dear David, >> >> I followed your instructions and calculated Heat of vaporization of my >> alkane once with one molecule in gas phase (no cutoff) and once with >> equivalent number of molecules as in liquid phase as Justin suggested. >> Results are as follows: >> >> > To

Re: [gmx-users] Heat of vap

2011-04-03 Thread David van der Spoel
On 2011-04-03 02.15, Elisabeth wrote: Dear David, I followed your instructions and calculated Heat of vaporization of my alkane once with one molecule in gas phase (no cutoff) and once with equivalent number of molecules as in liquid phase as Justin suggested. Results are as follows: *one singl

Re: [gmx-users] Heat of vap

2011-04-02 Thread Justin A. Lemkul
Elisabeth wrote: Dear David, I followed your instructions and calculated Heat of vaporization of my alkane once with one molecule in gas phase (no cutoff) and once with equivalent number of molecules as in liquid phase as Justin suggested. Results are as follows: To get heat of vaporiza

[gmx-users] Heat of vap

2011-04-02 Thread Elisabeth
Dear David, I followed your instructions and calculated Heat of vaporization of my alkane once with one molecule in gas phase (no cutoff) and once with equivalent number of molecules as in liquid phase as Justin suggested. Results are as follows: *one single molecule in gas phase* Energy

Re: [gmx-users] Heat of vap

2011-03-31 Thread David van der Spoel
On 2011-03-31 19.11, Elisabeth wrote: On 31 March 2011 12:58, Justin A. Lemkul mailto:jalem...@vt.edu>> wrote: Elisabeth wrote: in your mail: On 30 March 2011 15:30, Justin A. Lemkul mailto:jalem...@vt.edu> >> w

Re: [gmx-users] Heat of vap

2011-03-31 Thread Justin A. Lemkul
Elisabeth wrote: On 31 March 2011 12:58, Justin A. Lemkul > wrote: Elisabeth wrote: in your mail: On 30 March 2011 15:30, Justin A. Lemkul mailto:jalem...@vt.edu> >> wrote:

Re: [gmx-users] Heat of vap

2011-03-31 Thread Elisabeth
On 31 March 2011 12:58, Justin A. Lemkul wrote: > > > Elisabeth wrote: > >> >> >> in your mail: >> >> >> On 30 March 2011 15:30, Justin A. Lemkul > jalem...@vt.edu>> wrote: >> >> >> >>Elisabeth wrote: >> >>Dear all, >> >>I intend to obtain vaporization heat per volume for a /p

Re: [gmx-users] Heat of vap

2011-03-31 Thread David van der Spoel
On 2011-03-31 18.52, Elisabeth wrote: in your mail: On 30 March 2011 15:30, Justin A. Lemkul mailto:jalem...@vt.edu>> wrote: Elisabeth wrote: Dear all, I intend to obtain vaporization heat per volume for a /pure alkane system/. Here is the steps I am taking. P

Re: [gmx-users] Heat of vap

2011-03-31 Thread Justin A. Lemkul
Elisabeth wrote: in your mail: On 30 March 2011 15:30, Justin A. Lemkul > wrote: Elisabeth wrote: Dear all, I intend to obtain vaporization heat per volume for a /pure alkane system/. Here is the steps I am taking. Please correct me.

Re: [gmx-users] Heat of vap

2011-03-31 Thread Elisabeth
in your mail: On 30 March 2011 15:30, Justin A. Lemkul wrote: > > > Elisabeth wrote: > >> Dear all, >> >> I intend to obtain vaporization heat per volume for a /pure alkane >> system/. Here is the steps I am taking. Please correct me. >> >> 1- Obtain total energy of system (kinetic+potential) a

Re: [gmx-users] Heat of vap

2011-03-30 Thread Justin A. Lemkul
Elisabeth wrote: Dear all, I intend to obtain vaporization heat per volume for a /pure alkane system/. Here is the steps I am taking. Please correct me. 1- Obtain total energy of system (kinetic+potential) and divide by number of molecules to obtain energy per mol of molecules. g_energy -

Re: [gmx-users] Heat of vap

2011-03-30 Thread David van der Spoel
On 2011-03-30 21.22, Elisabeth wrote: Dear all, I intend to obtain vaporization heat per volume for a /pure alkane system/. Here is the steps I am taking. Please correct me. 1- Obtain total energy of system (kinetic+potential) and divide by number of molecules to obtain energy per mol of molec

[gmx-users] Heat of vap

2011-03-30 Thread Elisabeth
Dear all, I intend to obtain vaporization heat per volume for a *pure alkane system*. Here is the steps I am taking. Please correct me. 1- Obtain total energy of system (kinetic+potential) and divide by number of molecules to obtain energy per mol of molecules. g_energy -f *.edr -nmol XXX 2- Obta