|
|||||||||||||||||||||||||||||||||
AMBER Archive (2009)Subject: [AMBER] sqm x mopac in AmberTools 1.3
From: Alan (alanwilter_at_gmail.com)
Dear all,
I am very happy with AmberTools 1.3.
Nevertheless, I would like to clarify some questions.
I use MBP with SL 10.6.2 64 bits.
I compiled AT 1.3 as:
export MKL_HOME=/opt/intel/Compiler/11.1/076/Frameworks/mkl
All Tests OK.
Then I tested antechamber on a ligand with sqm and mopac (which I just
First: with mopac, I got things done in 1min 20 s, with sqm it did in 15m 20
The results for partial charges were almost identical.
I still have to test with some other ligands and in Linux 64 (where I have
Mopac saves a file mopac.pdb which is an optimised structure. Does sqm do
Well, many thanks for this new distribution. Pretty smooth (although long)
Happy Holidays,
-- Alan Wilter Sousa da Silva, D.Sc. PDBe group, PiMS project http://www.pims-lims.org/ EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK +44 (0)1223 492 583 (office) _______________________________________________ AMBER mailing list AMBER_at_ambermd.org http://lists.ambermd.org/mailman/listinfo/amber
| |||||||||||||||||||||||||||||||||
|