In my system, I have 45 copies of a ligand (all with resname SIA but with different resid's) floating around a receptor. I'm trying to track what's the closest distance between any of those ligands and the backbone. Is there something I'm missing? It seems to be tracking only one of the 45.
Input:
parm ../2_md/CPLX_Neut_Sol.parm7
trajin ../2_md/10.1.produ.nc
distance :SIA .CA,C,O,N,H out distance.txt
run
Ouput:
#Frame Dis_00001
1 8.5270
2 8.5101
3 8.4704
...
138 13.1068
139 13.2145
140 13.5623
141 13.5264
Alex Lee
PhD Student
Woods Research Group<
https://woodsgroup.franklinresearch.uga.edu/>
Department of Biochemistry & Molecular Biology
Complex Carbohydrate Research Center
University of Georgia
315 Riverbend Rd.
Athens, GA 30602
Email: ahl63010.uga.edu
Mobile: (470) 641-3884
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Received on Mon May 06 2024 - 07:00:02 PDT
