[AMBER] Problem with reading a mol2 file into tleap

From: David A Case <david.case.rutgers.edu>
Date: Fri, 7 Jan 2022 21:04:45 -0500

Sorry that I've lost the original email here, but there was a problem
just reported in reading a mol2 file into tleap. Here is the error
message I get, which explains the problem:

Error: Invalid MOL2 format.
Cannot find record type indicator: .<TRIPOS>MOLECULE

tleap seems to require "TRIPOS" to be in all caps, whereas your file has
"TRIPos" in all its labels.

A format specification is here:


It doesn't seem to say that mixed case is accepted, but clearly lots of
other codes are fine with that. The workaround for you is to convert
"TRIPos" to "TRIPOS".


AMBER mailing list
Received on Fri Jan 07 2022 - 18:30:02 PST
Custom Search