AMBER Archive (2009)

Subject: [AMBER] MMGBSA error

From: Zhongjie Liang (zjliang_at_mail.shcnc.ac.cn)
Date: Tue Dec 22 2009 - 07:04:09 CST

Dear users,

     I was doing the MM/GBSA to calculate the free energy . The error
message is as follows:

The system has extended beyond

     the extent of the virtual box.

 Restarting sander will recalculate

    a new virtual box with 30 Angstroms

    extra on each side, if there is a

    restart file for this configuration.

 SANDER BOMB in subroutine Routine: map_coords (ew_force.f)

 Atom out of bounds. If a restart has been written,

 restarting should resolve the error

 

It seems that the system is out of the box the sander created. I wonder how
to restart the calculation.

Any suggestion would be appreciated.

 

 

 

 

 

 

                                  Zhongjie Liang

                                 zjliang_at_mail.shcnc.ac.cn

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