On 10/5/15 11:30 PM, Pallavi Banerjee wrote:
My system is one molecule of Propanamide. I need to see if my force field
makes the molecule water soluble or not, for which I would need its
cohesive energy, and this in turn would require the heat of vaporization.
So, I should include the total
On 10/5/15 1:50 PM, Pallavi Banerjee wrote:
Correct me if I am wrong, please. Ugas would be obtained from a simulation
of a single molecule in vacuum. And U liq would be the total potential
energy of the system (which is given by g_energy) minus the total bonded
potential energy
Correct me if I am wrong, please. Ugas would be obtained from a simulation
of a single molecule in vacuum. And U liq would be the total potential
energy of the system (which is given by g_energy) minus the total bonded
potential energy (bonds+angles+dihedrals). Am I thinking right?
Thanks.
On 10/5/15 2:01 PM, Rasoul Nasiri wrote:
On Mon, Oct 5, 2015 at 6:52 PM, Justin Lemkul wrote:
On 10/5/15 1:50 PM, Pallavi Banerjee wrote:
Correct me if I am wrong, please. Ugas would be obtained from a simulation
of a single molecule in vacuum. And U liq would be the
On Mon, Oct 5, 2015 at 7:03 PM, Justin Lemkul wrote:
>
>
> On 10/5/15 2:01 PM, Rasoul Nasiri wrote:
>
>> On Mon, Oct 5, 2015 at 6:52 PM, Justin Lemkul wrote:
>>
>>
>>>
>>> On 10/5/15 1:50 PM, Pallavi Banerjee wrote:
>>>
>>> Correct me if I am wrong, please.
My system is one molecule of Propanamide. I need to see if my force field
makes the molecule water soluble or not, for which I would need its
cohesive energy, and this in turn would require the heat of vaporization.
So, I should include the total potential energy for both gas and liquid
phase in
Hello Users,
I need to calculate the cohesive energy for my system, for which the
enthalpy of vaporization is needed. Am I right to assume that just the
non-bonded interaction energy (potential energy) is required to calculate
the enthalpy of vaporization ?
Many Thanks!
-Pallavi Banerjee
--
On 10/5/15 10:53 AM, Pallavi Banerjee wrote:
Hello Users,
I need to calculate the cohesive energy for my system, for which the
enthalpy of vaporization is needed. Am I right to assume that just the
non-bonded interaction energy (potential energy) is required to calculate
the enthalpy of
This non-zero value becomes quite significant if you are dealing with
highly flexible molecules -
Internal molecular dynamics effects are different in the gas and liquid
phases.
Rasoul
On Mon, Oct 5, 2015 at 3:53 PM, Pallavi Banerjee <
pallavis...@students.iiserpune.ac.in> wrote:
> Hello