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 <tsje...@gmail.com>
To: Discussion list for GROMACS users <gmx-us...@gromacs.org>
Subject: Re: [gmx-users] Correct method to do Cartesian PCA
Message-ID:
<cabze1sg7rsq5ezod0wbrplcvwmg32s__xg0d2+afzkj6yrp...@mail.gmail.com>
Content-Type: text/plain; charset=UTF-8
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
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