RE: [gmx-users] box size changing during isotropic pressure coupling

Hi, The triclinic case shows a systematic looking difference between x/y and z. But here x and y are really identical, so they will always stay identical. The magnitude of the effect is very small though. I would not worry about it. I don't think it is worth putting more effort into, since it has

RE: [gmx-users] box size changing during isotropic pressure coupling

t done the binary math, so I can not see if somehow this would make numbers slightly below 20 scale down and above 20 scale up. Berk. > Date: Thu, 24 Jul 2008 13:40:02 +0200 > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] box size changing during isotr

Re: [gmx-users] box size changing during isotropic pressure coupling

Berk Hess wrote: Hi, Hmm... this is a (seemingly( really systematic decrease in x and y and increase in z. But is x at the start really EXACTLY identical to y? Because in that case I would think they should always stay identical. But looking at the code I see that it is always uses triclinic

RE: [gmx-users] box size changing during isotropic pressure coupling

Hi, Hmm... this is a (seemingly( really systematic decrease in x and y and increase in z. But is x at the start really EXACTLY identical to y? Because in that case I would think they should always stay identical. But looking at the code I see that it is always uses triclinic scaling. Thus x and