[AMBER] mol2 files for FEW

From: Zhonghua Xia <zhonghua.xia.helmholtz-muenchen.de>
Date: Wed, 17 Apr 2019 10:33:24 +0200

Dear all,

I want to use FEW to expediently batch processing ligands. But I got into trouble at the very beginning (using the command file leap_am1). The problem is no matter which tool I use to convert my ligands’ file to mol2 format, FEW just can’t recognise it. Even though I use sdf files, it can’t recognise it either. The tools I tried are Maestro, Babel and VMD.

Please give me any hints on this. Thank you very very much in advance!

Helmholtz Zentrum Muenchen

Deutsches Forschungszentrum fuer Gesundheit und Umwelt (GmbH)

Ingolstaedter Landstr. 1

85764 Neuherberg


Stellv. Aufsichtsratsvorsitzender: MinDirig. Dr. Manfred Wolter

Geschaeftsfuehrung: Prof. Dr. med. Dr. h.c. Matthias Tschoep, Heinrich Bassler, Kerstin Guenther

Registergericht: Amtsgericht Muenchen HRB 6466

USt-IdNr: DE 129521671

AMBER mailing list
Received on Wed Apr 17 2019 - 02:00:02 PDT
Custom Search