On 02/26/2016 10:52 PM, Adrian Roitberg wrote:
>
>
> On 2/26/16 4:47 PM, Gerald Monard wrote:
>> Hi,
>>
>> Not against, but as a regular pymol user, I won't be able to load
>> trajectories without converting back to text format...
>>
>> Gerald, who really needs to learn VMD someday...
>
> no,no, The proper warning is Gerald, who will learn that netcdf saves
> tons of time and disk space !
I am not that convinced by the disk space: when I gzip my text file, I
usually get smaller files that the netcdf ones. However, I do agree that
they are more convenient to handle and faster to process with cpptraj.
G.
>>
>> On 02/26/2016 09:55 PM, Hai Nguyen wrote:
>>> +100 for setting ioutfm=1. It's really pain to analyze and store text file.
>>> Users tend to follow what developers suggest or set, so this is big favor
>>> for them too.
>>>
>>> I am neutral about ntxo=2
>>>
>>> Hai
>>>
>>> On Friday, February 26, 2016, Ross Walker <ross.rosswalker.co.uk> wrote:
>>>
>>>> Hi All,
>>>>
>>>> We still have ioutfm=0 as default in git master for pmemd.
>>>>
>>>> Is there any reason we couldn't make ioutfm=1 the default for AMBER 16?
>>>> This can give some real performance benefits, especially on systems shared
>>>> filesystems.
>>>>
>>>> Secondary question - could we also make ntxo=2 default at the same time?
>>>> (not as critical now ntwr = nstlim by default).
>>>>
>>>> All the best
>>>> Ross
>>>>
>>>> /\
>>>> \/
>>>> |\oss Walker
>>>>
>>>> ---------------------------------------------------------
>>>> | Associate Research Professor |
>>>> | San Diego Supercomputer Center |
>>>> | Adjunct Associate Professor |
>>>> | Dept. of Chemistry and Biochemistry |
>>>> | University of California San Diego |
>>>> | NVIDIA Fellow |
>>>> | http://www.rosswalker.co.uk | http://www.wmd-lab.org |
>>>> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk <javascript:;> |
>>>> ---------------------------------------------------------
>>>>
>>>> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
>>>> be read every day, and should not be used for urgent or sensitive issues.
>>>>
>>>>
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>
--
____________________________________________________________________________
Prof. Gerald MONARD
SRSMC, Université de Lorraine, CNRS
Boulevard des Aiguillettes B.P. 70239
F-54506 Vandoeuvre-les-Nancy, FRANCE
e-mail : Gerald.Monard.univ-lorraine.fr
tel. : +33 (0)383.684.381
fax : +33 (0)383.684.371
web : http://www.monard.info
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Received on Fri Feb 26 2016 - 15:00:04 PST
