On 2013-06-14 21:39, Jeffery Perkins wrote:
Your calculation seems correct. Which gmx version did you use?
The correlation between the numbers is almost 100% so there must be a
simple explanation.
gmx version is 4.5.4, and yeah the correlation is odd, in the code you
listed:
Then that is the
>Your calculation seems correct. Which gmx version did you use?
>The correlation between the numbers is almost 100% so there must be a
>simple explanation.
gmx version is 4.5.4, and yeah the correlation is odd, in the code you
listed:
>> pv = vol*md->ref_p/PRESFAC;
>>
>>
On 2013-06-14 19:28, Jeffery Perkins wrote:
or should i be doing < U+*ref_p > = ?
More specifically, + *ref_p = H
isn't really meaningful thing. I mean, you can define something
such that = H, but that's not really thermodynamics.
sorry I always have issues deciding how to talk about
or should i be doing < U+*ref_p > = ?
>>
>>> More specifically, + *ref_p = H
>>
>>> isn't really meaningful thing. I mean, you can define something
>>> such that = H, but that's not really thermodynamics.
>>
>> sorry I always have issues deciding how to talk about this stuff, so
>>
On 2013-06-11 23:31, Jeffery Perkins wrote:
or should i be doing < U+*ref_p > = ?
More specifically, + *ref_p = H
isn't really meaningful thing. I mean, you can define something
such that = H, but that's not really thermodynamics.
sorry I always have issues deciding how to talk about
> >or should i be doing < U+*ref_p > = ?
>More specifically, + *ref_p = H
> isn't really meaningful thing. I mean, you can define something
>such that = H, but that's not really thermodynamics.
sorry I always have issues deciding how to talk about this stuff, so thanks
for putting up with
> or should i be doing < U+*ref_p > = ?
More specifically, + *ref_p = H
isn't really meaningful thing. I mean, you can define something
such that = H, but that's not really thermodynamics.
> example system gives = -1168 kJ/mol and i find = -725 kJ/mol either
Interesting. What material at
>You should not use pV from g_energy though, as Michael explained, rather
>you need ref_p times . This precludes that your system is in
>equilibrium of course.
That is what I had initially thought, then take that with the to get
?
or should i be doing < U+*ref_p > = ?
But even so I still get d
On 2013-06-11 21:57, Jeffery Perkins wrote:
If you are computing enthaply in the NPT ensemble, P is constant, and
is the applied pressure.
The "pressure" quantity calculated from the KE and the virial is not
the pressure. It is a quantity that when averaged over time is equal
the pressure. O
>If you are computing enthaply in the NPT ensemble, P is constant, and
>is the applied pressure.
>The "pressure" quantity calculated from the KE and the virial is not
>the pressure. It is a quantity that when averaged over time is equal
>the pressure. Only the average is meaningful macroscop
If you are computing enthaply in the NPT ensemble, P is constant, and
is the applied pressure.
The "pressure" quantity calculated from the KE and the virial is not
the pressure. It is a quantity that when averaged over time is equal
the pressure. Only the average is meaningful macroscopically.
that's what i thought, and what i tried to do, my pressure is a bit higher
then that, we want a Lennard-Jones liquid so it's running at 1000+ bar, and
while I agree that gromacs is giving H as Etot + pV it appears that when i
calculate pV i get a different value from what g_energy returns for it I
12 matches
Mail list logo
