[gmx-users] Correct method to do Cartesian PCA

[Bin Liu]

Hi Tsjerk,

I replicated their settings in their papers. The system size I used is
larger than what they had. Could you elaborate on the reference used for
fitting? Thank you so much.

Cheers,

Bin

Message: 3
Date: Fri, 8 Jan 2016 18:29:26 +0100
From: Tsjerk Wassenaar <tsjerkw at gmail.com>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Subject: Re: [gmx-users] Correct method to do Cartesian PCA
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        <CABzE1Sg7rSq5eZod0wBrPLcVWMG32S__xG0D2+aFzKj6YRpYiQ at mail.gmail.com>
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Hi Bin,

Did you use the same force field, simulation length, other parameters? The
system size might play a role too. And for trialanine the reference used
for fitting may matter too. But first check all the other
similarities/differences.

Cheers,

Tsjerk