Hi all,
I'm trying to run the test for the adqmmm provided in $AMBERHOME/test/... and even if it is specified in the groupfille to generate all 4 mdcrd and restrt files (see below) I only get one of each: adqmmm-6-4.mdcrd.001 and adqmmm-6-4.mdcrd.001, but all 4 mdout and mdinfo files.
-O -i adqmmm-6-4.mdin -c na-28spcfw.restrt -o adqmmm-6-4.mdout.001 -r adqmmm-6-4.restrt.001 -x adqmmm-6-4.mdcrd.001 -inf adqmmm-6-4.mdinfo.001 -p na-28spcfw.prmtop
-O -i adqmmm-6-4.mdin -c na-28spcfw.restrt -o adqmmm-6-4.mdout.002 -r adqmmm-6-4.restrt.002 -x adqmmm-6-4.mdcrd.002 -inf adqmmm-6-4.mdinfo.002 -p na-28spcfw.prmtop
-O -i adqmmm-6-4.mdin -c na-28spcfw.restrt -o adqmmm-6-4.mdout.003 -r adqmmm-6-4.restrt.003 -x adqmmm-6-4.mdcrd.003 -inf adqmmm-6-4.mdinfo.003 -p na-28spcfw.prmtop
-O -i adqmmm-6-4.mdin -c na-28spcfw.restrt -o adqmmm-6-4.mdout.004 -r adqmmm-6-4.restrt.004 -x adqmmm-6-4.mdcrd.004 -inf adqmmm-6-4.mdinfo.004 -p na-28spcfw.prmtop
Could someone explain why not all 4 mdcrd and restrt files are generated and I can do to fix it.
Thank you,
Ana Dreab
Department of Chemistry and Biochemistry
Old Dominion University
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Received on Thu Oct 04 2018 - 06:30:02 PDT
