Hi Dr.Adrian,
I have tried that but it is giving some error
Error: # atoms in current topology (57908) != # atoms in coords set "cpu-gpu-trajectories" (0)
Error: Setup failed for [createcrd]
Error: trajectory contains no frame
It seems it is reading crd.gz file as it can be seen in pca.out file that it has been processed.
I have also attached by pca.trajin file, if you can help in getting over this error.
Thanking you,
-AT
________________________________
From: Adrian Roitberg <roitberg.ufl.edu>
Sent: Thursday, June 8, 2017 5:55:54 AM
To: AMBER Mailing List
Subject: Re: [AMBER] PCA analysis
Did you try to see if it works ?
It should, but you should be using netcdf format fro all your jobs (.nc)
always. They occupy much less space, and the data input/output is MUCH
faster.
adrian
On 6/8/17 12:52 PM, Thakur, Abhishek wrote:
> Hi
>
> While seeing the script for PCA analysis I have found that it is asking for trajectory file in Y.nc format
>
> trajin cpu/cpu.nc parm [cpu]
>
> Can I use Y.crd.gz file? Which I have obtained by combining all 300ns of trajectory file after auto imaging it?
>
>
>
> Thanking you,
>
> -AT
>
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Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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- application/octet-stream attachment: pca.out
Received on Thu Jun 08 2017 - 12:00:03 PDT
