How long did you equilibrate before production? Best to send those .in
files too.
Bill
On 10/10/17 6:47 AM, Leena Aggarwal wrote:
> I am attaching the input protocol file or production run input file.
>
> On Tue, Oct 10, 2017 at 6:39 PM, Elvis Martis <elvis.martis.bcp.edu.in>
> wrote:
>
>> HI,
>> Can you also send you input protocol file?
>>
>>
>> Best Regards
>> Elvis Martis
>> Mumbai, INDIA.
>>
>> ________________________________________
>> From: Leena Aggarwal <leena.hrc.gmail.com>
>> Sent: 10 October 2017 18:10
>> To: amber.ambermd.org
>> Subject: [AMBER] query regarding the restart file of molecular dynamics
>> simulation
>>
>> I am getting '********************' in the restart file. So, while
>> resubmitting the simulation it is showing the error : "getting new box info
>> from bottom of inpcrd
>> INFO : old style inpcrd file read".
>>
>> "************" error in restart file.
>> ************-392.8431438 141.4329232************-393.5314779 142.1394832
>> ************-392.6209402 141.4041265 512.3461308 -57.5257819 296.9723761
>> 559.7273926-176.5667776************ 560.1020382-176.1418198************
>> 559.0035464-175.9871851************ 156.3070715 146.8340440 417.5014573
>> 155.9575107 183.8644124-287.7859939************ 128.6822810 -44.4453453
>> ************ 127.7639674 -44.0672594************ 128.8132441 -44.7128400
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Received on Tue Oct 10 2017 - 08:30:03 PDT
