AMBER Archive (2003)

Subject: No statistical output for MM-PBSA?

From: Lishan Yao (yaolisha_at_pilot.msu.edu)
Date: Tue Apr 15 2003 - 21:25:22 CDT

Hi:
   I try to decompose the interaction energy between a ligand and some water
molecules. I did the same thing done in the example of MM-PBSA in amber
package. Finally I got the energies, but the program is stopped when getting to
statistical part. This is the error I get:
Reading files
    Reading dhnp-crd_com.all.out
    Reading dhnp-crd_rec.all.out
    Checking CALC
Argument " Missing SINT for MM in 0+1 (residue 1216" isn't numeric in
addition (+) at /opt/programs/amber7/src/mm_pbsa/
mm_pbsa_statistics.pm line 1482, <IN> line 3653.
   Any hint? Please help me. Another question is I run MD for the ligand with
thousands of water molecules, if I just want to get the interaction energy
between the ligand and the whole solvent, is there an easy way to do that since
those energies for each water molecule are not useful for me? Because it takes
a long time to calculate that.
 Thanks.

Sincerely
Lishan Yao