AMBER Archive (2007)

Subject: AMBER: Missing BELE for MM in 1 (residue 47)

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Hi all,

I am performing free energy decomposition analysis for a protein-protein interaction case by mm_gbsa (amber8). The calculation goes well for all com, rec and lig, but when it comes for amber to give the statistics.out file the program stops the process and gives the following error,

Reading files
Reading ll_com.all.out
Missing BELE for MM in 1 (residue 47)

When I look at the out files for com and rec there are no values for the residue 328 (which corresponds to residue 47) and also for the rest of the residues after that. I could not figure out the problem, becuse when I take all the residues in both of the proteins for the calcultaion the program does not give any error.

I am attaching the .log and mm_pbsa.in files. Thanks in advance.

Aytug

• text/x-log attachment: mm_pbsa.log

• application/octet-stream attachment: mm_pbsa.in

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