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/
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--
-------------------------
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
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Received on Fri Feb 08 2013 - 08:00:04 PST
