Hi,
I want to rejoin the .out files from separate md calculation. It seems thar trajin does not work for out file. How could I do this
Thank's for helping
Homa
----- Original Message -----
From: Mengjuei Hsieh <mjhsieh.gmail.com>
Date: Thursday, April 29, 2010 11:41 am
Subject: Re: [AMBER] Fortran runtime error: Bad value during integer read
To: AMBER Mailing List <amber.ambermd.org>
> 2010/4/28 Joćo Henriques <joao.henriques.32353.gmail.com>:
> > It's really confusing. This leads me to suspect that
> > the file size is prohibitive, but if that's the case why isn't there
> > anything written about this on the manual or something. Since
> I have
> > 99 atoms and I'm calculating the esp with B3LYP/Gen (6-31G(d) and
> > LANL2TZ(f)) with SCF=Tight, Pop(MK,ReadRadii,Full) and
> > IOp(6/33=2,6/41=10,6/42=17) I might have too much points too compute
> > with resp... But again I'm just guessing!
>
> Hi, it is indeed intriguing, what compilers are you using for
> AmberTools? Knowing the kind of compilers might help developers
> tracking down the issues.
>
> Best,
> --
> Mengjuei
>
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Received on Wed Apr 28 2010 - 21:00:04 PDT
