subject:"\[gmx\-users\] Simulation of pure water"

Re: [gmx-users] Simulation of pure water

2017-06-07 Thread Mark Abraham

Hi, On Wed, 7 Jun 2017 06:37 G R wrote: > Dear all, > > I want to calculate the relaxation of pure water cell at room temperature > and at freezing point, monitoring its equilibration in volume and in > potential energy. I have 3 question: 1) Can I use packmol for my

[gmx-users] Simulation of pure water

2017-06-07 Thread G R

Dear all, I want to calculate the relaxation of pure water cell at room temperature and at freezing point, monitoring its equilibration in volume and in potential energy. I have 3 question: 1) Can I use packmol for my initial configuration? if there is any other option,please tell me. 2) Can I

[gmx-users] Simulation of pure water

2017-06-06 Thread G R

Dear all, I want to calculate the relaxation of pure water cell at room temperature and at freezing point, monitoring its equilibration in volume and in potential energy. I have 3 question: 1) Can I use packmol for my initial configuration? if there is any other option,please tell me. 2) Can I