I’ve used LIE for the first time. My input file was:
parm complex_solv.prmtop
trajin prod_0-100ns.nc
lie INT :126 :10,73,76,77,80,84,87-92,111,114,123 out lie.out
run
write interactions.agr INT[EELEC] INT[EVDW]
giving
ACTION OUTPUT:
DATASETS:
2 data sets:
INT[EELEC] "INT[EELEC]" (double), size is 10000
INT[EVDW] "INT[EVDW]" (double), size is 10000
DATAFILE OUTPUT:
lie.out: INT[EELEC] INT[EVDW]
lie.out: Writing 10000 frames.
[write interactions.agr INT[EELEC] INT[EVDW]]
INT[EELEC] INT[EVDW]
interactions.agr: Writing 10000 frames.
I have a couple of questions regarding the output.
1. Most importantly, shouldn’t the script produce individual interactions between the LIGAND and the RESIDUES in the mask?
2. Shouldn’t separate INT[EELEC] and INT[EVDW] files be written out?
Many thanks in advance for any clarification regarding the usage of LIE
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Received on Sun May 24 2015 - 04:30:02 PDT
