[gmx-users] Umbrella sampling - Pull distance is larger than 0.49 times box size error

[金 瑞涛]

Hello

Have you tried different pressure coupling type? Maybe a semi-isotropic one will solve the problem if you chose z-axis as your pulling vector direction.

Best regards

Riotto



Sent from my Samsung Galaxy smartphone.


-------- Original message --------
From: Shrinath Kumar <shrinath.kumar at ucdconnect.ie>
Date: 28/1/18 12:53 am (GMT+10:00)
To: gmx-users at gromacs.org
Subject: [gmx-users] Umbrella sampling - Pull distance is larger than 0.49 times box size error

Hi,

I'm doing umbrella sampling and running into the above error. I can't
really increase the box size as that would make the system too big nor can
I use pull-geometry = direction-periodic as I need to use NPT.

But I'm confused on why I get this error in the first place because my
periodic box is a cuboid and the pulling distance is less than 0.5*box size
in each dimension. So the pulling vector should be uniquely determined and
there should be no discontinuities.

To solve this I tried having 3 pull coordinates each acting on a separate
dimension. This solves the grompp error. But would this produce the same
results as having 1 pull coordinate acting on all 3 dimensions? Or is there
any better workaround for this?

Thanks,
Shrinath
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