However, if you mean the old binary restart format ('ntxo=0') then
cpptraj/ptraj won't read them.
On Fri, Feb 8, 2013 at 8:40 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> In cpptraj, the 'time0' option will do what you want (see the
> 'trajout' section of the cpptraj AT12 manual, "Options for "restart"/
> "ncrestart").
>
> trajout restart.nc time0 <time>
>
> You can also use 'dt <dt>' if you're writing multiple restarts and
> want to multiply frame # by a certain value.
>
> -Dan
>
> On Fri, Feb 8, 2013 at 8:07 AM, Thomas Evangelidis <tevang3.gmail.com> wrote:
>> What if the restart file is binary?
>>
>>
>> Thomas
>>
>>
>> On 8 February 2013 15:19, David A Case <case.biomaps.rutgers.edu> wrote:
>>
>>> On Fri, Feb 08, 2013, Thomas Evangelidis wrote:
>>> >
>>> > I want to start a second simulation from some point of the first one with
>>> > different velocities, but I also need to reset the TIME(PS). Is there any
>>> > way to do that either on the fly or "post hoc" with ptraj?
>>>
>>> I'm sure I don't really understand what you are trying to do, but the
>>> starting
>>> time is on the second line of a restart file. You could edit that to
>>> change
>>> it. This would only affect what is printed in the "mdout" output file;
>>> ptraj
>>> doesn't have a concept of the absolute origin of time: it just reads in
>>> trajin
>>> files as specified in its input.
>>>
>>> ...dac
>>>
>>>
>>> _______________________________________________
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>>>
>>
>>
>>
>> --
>>
>> ======================================================================
>>
>> Thomas Evangelidis
>>
>> PhD student
>> University of Athens
>> Faculty of Pharmacy
>> Department of Pharmaceutical Chemistry
>> Panepistimioupoli-Zografou
>> 157 71 Athens
>> GREECE
>>
>> email: tevang.pharm.uoa.gr
>>
>> tevang3.gmail.com
>>
>>
>> website: https://sites.google.com/site/thomasevangelidishomepage/
>> _______________________________________________
>> AMBER mailing list
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>> http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-9119 (Fax)
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Fri Feb 08 2013 - 08:00:05 PST
