Dear David,
thank you very much for your answer. I did as suggested and it worked.
Best regards
Alessandro
Il 21/06/2017 14:57, David A Case ha scritto:
> On Wed, Jun 21, 2017, Alessandro Contini wrote:
>> I'm using antechamber to compute bcc charges for several ligands. I've run
>> the same simulation using ambertools15 and ambertools17, using either mopac
>> (MOPAC2016.exe, version: 16.230L, under Ubuntu 16.04) or sqm. I noticed
>> that, while sqm bcc charges were consistent among the two AmberTools
>> versions, those computed by mopac were subtantially different.
> We have not used or tested mopac in ages. Basically, we moved away from
> mopac because we could not get consistent SCF convergence on different
> machines. (But MOPAC2016 might be better than earlier versions; one
> additional problem is there are literally dozens of version of mopac available
> on the web, and it became impossible to check all of them.)
>
>> I noticed that the mopac.in files for AT15/mopac and AT17/mopac differed for
>> a blank line between title and coordinates. I've tried to insert the blank
>> line back, by modifying the mopac.sh script, and the problem was fixed:
> Please examine the mopcrt.c file in $AMBERHOME/AmberTools/src/antechamber.
> In the wmopcrt() routine, there are comments in there about the problem with
> an extra blank line. It looks like you can just uncomment the "original
> correct statement:" line, and re-compile.
>
> Scott: can you re-look at this? It looks like the patches made on Jan 3, 2017
> may not be fully correct(?) According to this user, we should make sure
> we retain the behavior of earlier versions of antechamber.
>
> Alessandro: if modifying the mopcrt.c file fixes you problem, please let us
> know, and we will correct our codes.
>
> Thanks for the report....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Alessandro Contini, PhD
Dipartimento di Scienze Farmaceutiche
Sezione di Chimica Generale e Organica "A. Marchesini"
Via Venezian, 21 20133 Milano
tel. +390250314480
e-mail alessandro.contini.unimi.it
skype alessandrocontini
http://www.scopus.com/authid/detail.url?authorId=7003441091
http://orcid.org/0000-0002-4394-8956
http://www.researcherid.com/rid/F-5064-2012
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 21 2017 - 07:30:03 PDT
