The surface tension by adding LJ correction is about 3-4 dyn larger than that of without LJ correction (SPCE is 61.3 without LRC, 65 dyn with LRC). But from your reply, the surface tension should be the same by adding long range LJ correction, because the surface tension was calculated by pressure tensor which in turn was affected by force.
The surface tension was calculated for interface but for bulk.
Did anyone know how to include long range LJ correction to get full LJ force, and get surface tension with full LJ? Because the surface tension is very sensitive with respect to pressure.
Thanks
At 2012-06-15 18:41:09,"Carlos Simmerling" <carlos.simmerling.gmail.com> wrote:
>it does not change the force since the correction is the same from all
>directions, and the net force cancels.
>
>On Fri, Jun 15, 2012 at 2:53 AM, MD <ptf1242.163.com> wrote:
>> Dear Developer,
>>
>>
>>
>> I have to include Long range correction for surface tension. However when i turn on or off the vdwmeth=1, the surface tension and trajectory will never change; and by using vdwmeth=1
>>
>> It may not affect the force, thus no change in surface tension. which means the correction showed the energy beyond cut-off and the correction keep constant during the simulation. And the trajectory also did not change by turning on or off the correction.
>>
>>
>>
>> I use AMBER 9. Can anyone know is there a version that include long LJ force?
>>
>>
>>
>> Thanks
>>
>> TF
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>
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Received on Mon Jun 18 2012 - 03:30:02 PDT
