Re: namd-I: Request for help in error fixing

From: Dr. Anupama Tiwari (anoopama.tiwari_at_gmail.com)
Date: Tue Jul 27 2021 - 02:19:20 CDT

Thanks

On Mon, 26 Jul 2021, 18:53 René Hafner TUK, <hamburge_at_physik.uni-kl.de>
wrote:

> Hi,
>
> this has been discussed before
> https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2014-2015/0236.html
>
> But those lines should **NOT** appear in the "_namd.str" file.. (Just
> checked again the file on
> https://urldefense.com/v3/__http://mackerell.umaryland.edu/*kenno/cgenff/program.php*namd__;fiM!!DZ3fjg!snX5iThSNwiRZAGyPPzfIMsKXxBjpA-cro18hET8RtW3tZCbpH-FE77-hkhgFBlQFw$ )
>
> Be sure to use the correct file (and remove the other one!)
>
> Cheers
>
> René
> On 7/26/2021 3:07 PM, Dr. Anupama Tiwari wrote:
>
> Hi Ashkan,
>
> I am still getting the same error.
>
> On Sun, Jul 25, 2021 at 8:36 PM Ashkan Shekaari <shekaari_at_email.kntu.ac.ir>
> wrote:
>
>> Dear friend,
>> Use the file "toppar_water_ions_namd.str".
>>
>> ---
>> ,Best
>> Ashkan Shekaari
>> PhD Candidate in Solid State Physics
>> Department of Physics
>> K. N. Toosi University of Technology, Tehran, 15875-4416, Iran
>> <https://urldefense.com/v3/__https://scholar.google.com/citations?hl=en&user=LDzbXB4AAAAJ&view_op=list_works&sortby=pubdate__;!!DZ3fjg!qBxP9NbzXXXWbPocHmQzATU58DQnEFNa_CMpdVMt50ZR8amM_COVg1WIlNrH1WpIFw$>
>>
>> ------------------------------
>> *From: *"Dr. Anupama Tiwari" <anoopama.tiwari_at_gmail.com>
>> *To: *"namd-l" <namd-l_at_ks.uiuc.edu>
>> *Sent: *Sunday, July 25, 2021 6:37:10 PM
>> *Subject: *namd-l: namd-I: Request for help in error fixing
>>
>> Respected NAMD users,
>> I got this error after implementing the namd command in power shell for
>> md simulation:
>>
>> Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS
>> FATAL ERROR: UNKNOWN PARAMETER IN CHARMM PARAMETER FILE
>> ./toppar_water_ions.str
>> LINE=*set nat ?NATC*
>> FATAL ERROR: UNKNOWN PARAMETER IN CHARMM PARAMETER FILE
>> ./toppar_water_ions.str
>> LINE=*set nat ?NATC*
>>
>> Kindly suggest a solution.
>> --
>>
>>
>> *Regards, Dr.Anupama Tiwari *
>>
>>
>
> --
>
>
>
> *Regards, Dr.Anupama Tiwari Associate Prof. Acropolis Institute Of
> Technology & Research, Indore*
>
> --
> --
> Dipl.-Phys. René Hafner
> TU Kaiserslautern
> Germany
>
>

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