Dear AMBER users,
After getting 2000 snapshot from the MD trajectory, I want to
calculate both GPSA and PBSA for binding energy.
However, one of the snapshots, after giving me snapshot_com.out within
1-2 minutes, it can't give full snapshot_rec.out up to 1-2 hours. The
calculation stops at surface area calculation and gives
snapshot_rec.pqr, snapshot_rec.pdb, snapshot_rec.mslog file.
Could you please help me to solve this problem?
Thanks in advance.
Regards,
Nguyen Thanh Binh
PhD student, BII, Singapore
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 01 2013 - 00:30:03 PDT
