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-- Jason M. Swails Quantum Theory Project University of Florida Ph.D. Candidate 352-392-4032 On Aug 5, 2013, at 9:30 PM, 372133720 <372133720.qq.com> wrote: > Hi, amber, > When I use MMPBSA/GBSA to do decomposition analysis, I come across errors as follows, > > Reading command-line arguments and input files... > Loading and checking parameter files for compatibility... > ptraj found! Using /home/tianchuan/amber11/bin/ptraj > sander found! Using /home/tianchuan/amber11/bin/sander for GB calculations > sander found! Using /home/tianchuan/amber11/bin/sander for PB calculations > Preparing trajectories for simulation... > 600 frames were read in and processed by ptraj for use in calculation. > > Beginning GB calculations with sander... > calculating complex contribution... > > Unit 16 Error on OPEN: _MMPBSA_.restrt > Error: sander error during GB calculations! > NOTE: All files have been retained for debugging purposes. Type MMPBSA.py --clean to erase these files. Sounds like not all of the bug fixes have been applied. Also, the general advice of upgrading to AmberTools 13 (which is compatible with Amber 11 for MMPBSA.py decomp) would apply here. HTH, Jason _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Mon Aug 05 2013 - 23:00:04 PDT