Erik, Berk,
Hi David,
It doesn't matter - we just check if it is set at all, i.e. whether
getenv("NO_SHAKE_ERROR") returns NULL or not.
I still get PDB files written out due to shake errors using mdrun
-rerun in 3.3 when running after doing "setenv NO_SHAKE_ERROR".
David
Cheers,
Erik
On Mar 22, 2007, at 12:59 AM, David Mobley wrote:
> Berk,
>
> What value does this need to be set to for it to work?
>
> Thanks,
> David
>
>
> On 3/20/07, Berk Hess <[EMAIL PROTECTED]> wrote:
>>
>> There seems to be an environment variable NO_SHAKE_ERROR
>>
>> Berk.
>>
>>
>> >From: "David Mobley" <[EMAIL PROTECTED]>
>> >Reply-To: Discussion list for GROMACS users <[email protected]>
>> >To: "Discussion list for GROMACS users" <[email protected]>
>> >Subject: [gmx-users] turn off pdb output
>> >Date: Mon, 19 Mar 2007 10:28:42 -0700
>> >
>> >All,
>> >
>> >Under some circumstances, mdrun writes out pdb files with
>> previous and
>> >current coordinates. Is there some way I can turn this off?
>> >
>> >For reasons I'd rather not explain, I'm reprocessing a single
>> >precision trajectory using the double precision version of mdrun,
>> and
>> >this results in pdb files being written every step. For obvious
>> >reasons, I would like to avoid this.
>> >
>> >Thanks,
>> >David
>> >_______________________________________________
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_______________________________________________
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