AMBER Archive (2004)

Subject: Re: Re: AMBER: sander error

From: Xiao He (hx_at_itcc.nju.edu.cn)
Date: Sat Oct 30 2004 - 03:19:15 CDT


Dear Jiten ,Ross and Hucke
  Thanks a lot for your help!I have solved my problems in sander.

He Xiao

>Hello,
>
>It shows that your crd (also top file) do not contain the box informations.
>If your system doesn't require periodic boundary condition, set ntb=0
>(default is ntb=1 for cosntant volume)
>
>Jiten
>
>----- Original Message -----
>From: "Xiao He" <hx_at_itcc.nju.edu.cn>
>To: "amber" <amber_at_scripps.edu>
>Sent: Saturday, October 30, 2004 3:49 PM
>Subject: AMBER: sander error
>
>
>> Dear amber users,
>>
>> My crd and top files are from tleap
>>
>> Minimization with Cartesian restraints for the solute
>> &cntrl
>> imin=1,ncyc=30,maxcyc=1000,
>> ntpr=5,
>> ntr=1,
>> &end
>> Group input for restrained atoms
>> 100.0
>> RES 1 927
>> END
>> END
>>
>>
>> --------------------------------------------------------------------------------
>> 1. RESOURCE USE:
>> --------------------------------------------------------------------------------
>>
>> | Flags:
>> getting new box info from bottom of inpcrd
>> | peek_ewald_inpcrd: Box info not found in inpcrd
>>
>> Thanks!
>>
>>
>>         Xiao He
>>         hx_at_itcc.nju.edu.cn
>>           2004-10-30
>>
>>
>>
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>>
>
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= = = = = = = = = = = = = = = = = = = =
                        

        崑

 
                                 
        Xiao He
        hx_at_itcc.nju.edu.cn
          2004-10-30

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