Dear all,
I am looking if there exists anything like “watershell” but instead of selecting the WAT molecules, it selects other specified atoms. In essence, I would like to know throughout the trajectory how many lipid headgroups (PC) are in the near vicinity of my solute. I guess this should be possible.
Could anyone provide me with the exact command in that sense? This would be highly appreciated.
Vic De Roo
PhD Student
NMRSTR Group<
https://www.ugent.be/we/orgchem/nmr-structure-analysis/en>
Department of Organic and Macromolecular Chemistry
Krijgslaan 281, S4-bis, 1st floor
B-9000 GENT
Belgium
+32456123894
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Received on Mon Mar 07 2022 - 04:00:02 PST
