On 4/08/2011 7:17 AM, Size Zheng wrote:
Hi Mark,
When I used the g_traj with options of -ekt and -ekr, i made a selection as
follow
Group 0 ( System) has 6400 elements
Group 1 (TP4) has 6400 elements
Select a group: 1
Selected 1: 'TP4'
So according to you that g_
Hi Mark,
When I used the g_traj with options of -ekt and -ekr, i made a selection as
follow
Group 0 ( System) has 6400 elements
Group 1 (TP4) has 6400 elements
Select a group: 1
Selected 1: 'TP4'
So according to you that g_traj uses the whole 1600-molecules' COM to
On 3/08/2011 3:25 PM, Size Zheng wrote:
Hi, there,
I simulate a simple system of pure water with rigid TIP4P model in NVT at 273K.
Why the total kinetic energy, reported from g_energy, is not equal to
the sum of the rotational kinetic energy and the translational kinetic
energy, which are obtai
Hi, there,
I simulate a simple system of pure water with rigid TIP4P model in NVT at 273K.
Why the total kinetic energy, reported from g_energy, is not equal to
the sum of the rotational kinetic energy and the translational kinetic
energy, which are obtained from g_traj with options of -ekt and -
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