It might be easier to rerun than to manually reconstruct the partial
data you would get.
On 10/11/17 11:13 AM, Rana Rehan Khalid wrote:
> Dear sir
>
> Actually i want to use Xmgrace tool to plot the Energy,Temp, Density etc
> Thats why I am Asking thanks for your response.
>
> Regards
>
> On Wed, Oct 11, 2017 at 11:06 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>
>> E.g. run 1 step of dynamics from the restrt files.
>>
>>
>> On 10/11/17 11:04 AM, Bill Ross wrote:
>>> mdout.perl won't work without an mdout.
>>>
>>> Velocity-based info (e.g. temp, kinetic energy) will only come from your
>>> restrt files. There should be a way to get energies from mdcrd, either
>>> by converting it into a bunch of restrt files, or hopefully there is an
>>> option to use the mdcrd as input.
>>>
>>> Bill
>>>
>>>
>>> On 10/11/17 10:35 AM, Rana Rehan Khalid wrote:
>>>> Hi everyone
>>>>
>>>> I mistakenly delete my simulation .out files but I have .rst restart
>> file
>>>> and coordinate files .mdcrd. can i use these files to plot energy , P.E
>> K.E
>>>> and density by using process mdout.perl command or can i use .rst or
>> mdcrd
>>>> files to create .out file.
>>>>
>>>>
>>>> Regards
>>>> _______________________________________________
>>>> AMBER mailing list
>>>> AMBER.ambermd.org
>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 11 2017 - 11:30:05 PDT
