In reality, what we should do is make it a fatal error, because truly,
frozen groups should be used very sparingly and certainly never with NPT.
It just doesn't make sense. I understand what you're trying to accomplish,
but the underlying theory becomes flawed.
Agreed
Mark
--
gmx-users
On 9/10/13 2:59 PM, HANNIBAL LECTER wrote:
Hi,
Sorry to bother you again regarding this. But I am not sure, as to why
freeze + constraints should not work during a NPT simulation?
The update algorithm as shown in the manual does not say anything that
would fundamentally prevent this. In
I would think that too. However, that is not what happens. If you freeze a
group it gets scaled according to the box vectors during a npt simulation.
Hence in order to keep the group (in my case a carbon nano tube) of fixed
diameter i use position restraints. This protocol works fine with with
On 9/10/13 5:17 PM, HANNIBAL LECTER wrote:
I would think that too. However, that is not what happens. If you freeze a
group it gets scaled according to the box vectors during a npt simulation.
Are the positions of the atoms actually changing? If they are, that's a bug.
It shouldn't
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