Re: [gmx-users] Box size and potential energy calculation

2011-01-23 Thread Tim Harder
On 1/23/11 12:58 PM, Christian Mötzing wrote: Am Sonntag, den 23.01.2011, 09:40 +1100 schrieb Mark Abraham: On 23/01/2011 2:36 AM, Christian Mötzing wrote: Am Samstag, den 22.01.2011, 11:39 +1100 schrieb Mark Abraham: On 21/01/2011 6:47 AM, Christian Mötzing wrote: Hi, I currently read thr

Re: [gmx-users] Box size and potential energy calculation

2011-01-23 Thread Christian Mötzing
Am Sonntag, den 23.01.2011, 09:40 +1100 schrieb Mark Abraham: > On 23/01/2011 2:36 AM, Christian Mötzing wrote: > > Am Samstag, den 22.01.2011, 11:39 +1100 schrieb Mark Abraham: > >> On 21/01/2011 6:47 AM, Christian Mötzing wrote: > >>> Hi, > >>> > >>> I currently read through the GMX manual 4.5.3

Re: [gmx-users] Box size and potential energy calculation

2011-01-22 Thread Mark Abraham
On 23/01/2011 2:36 AM, Christian Mötzing wrote: Am Samstag, den 22.01.2011, 11:39 +1100 schrieb Mark Abraham: On 21/01/2011 6:47 AM, Christian Mötzing wrote: Hi, I currently read through the GMX manual 4.5.3. I have two questions: 1) Density is calculated by the density of the material and th

Re: [gmx-users] Box size and potential energy calculation

2011-01-22 Thread Christian Mötzing
Am Samstag, den 22.01.2011, 11:39 +1100 schrieb Mark Abraham: > On 21/01/2011 6:47 AM, Christian Mötzing wrote: > > Hi, > > > > I currently read through the GMX manual 4.5.3. I have two questions: > > > > 1) Density is calculated by the density of the material and the box > > volume. But I can't f

Re: [gmx-users] Box size and potential energy calculation

2011-01-21 Thread Mark Abraham
On 21/01/2011 6:47 AM, Christian Mötzing wrote: Hi, I currently read through the GMX manual 4.5.3. I have two questions: 1) Density is calculated by the density of the material and the box volume. But I can't find a reference on how the box size is calculated. Can you point me to some literatur

[gmx-users] Box size and potential energy calculation

2011-01-20 Thread Christian Mötzing
Hi, I currently read through the GMX manual 4.5.3. I have two questions: 1) Density is calculated by the density of the material and the box volume. But I can't find a reference on how the box size is calculated. Can you point me to some literature? 2) I wanted to look up the calculation of the