Dear AMBER community,
I ran a 4-way pH-REMD in two chunks (indexed as 0 and 1). When processing the output form the second of these chunks with the following command:
cphstats --fix-remd reordered_1 001/phremd_1.cpout 002/phremd_1.cpout 003/phremd_1.cpout 004/phremd_1.cpout
I get:
WARNING: not all data records were assigned to a specific cpout file
this can happen, for instance, if you did *not* provide all
of the replica cpout files to cphstats to process. Check
your results carefully!
But I did provide the cpout file for each of the four replicas. Something else is presumably wrong. How can I figure out what is causing the warning? I’ve run the same command in other directories for differ 4-way replicas and many more chunks and get no warning. Something seems to have happened in this particular case.
Best,
Matthew
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Received on Sun Aug 18 2024 - 12:30:02 PDT
