Here are the crd and top files. Thanks!
Xue
On Sat, Sep 18, 2010 at 10:14 PM, xue wang <xue.qfs.gmail.com> wrote:
> Thanks! The input file min.in is provided below. There is no error
> messages. The min.out is empty, no min.rst is generated and the program
> seems is running forever. The length of whole protein is 124 aa.
>
>
> ------------------------------------------------------------------------------------------------------------------
>
> l. minimize pla2-ca
>
> 2. &cntrl
>
> 3. imin=1,maxcyc=1000,ncyc=500,
>
> 4. cut=8.0,ntb=1,
>
> 5. ntc=2,ntf=2,
>
> 6. ntpr=100,
>
> 7. ntr=1, restraint_wt=2.0,
>
> 8. restraintmask=':1-124'
>
> 9. /
>
> -----------------------------------------------------------------------------------------------------------------
>
>
> Xue
>
>
>
> On Fri, Sep 17, 2010 at 11:49 PM, Jason Swails <jason.swails.gmail.com>wrote:
>
>> Hello,
>>
>> You'll have to provide the exact commands, input files, and error messages
>> you received in order for us to help you. Too much could have gone wrong
>> for us to guess what it was based on the given details.
>>
>> All the best,
>> Jason
>>
>> On Fri, Sep 17, 2010 at 11:08 PM, xue wang <xue.qfs.gmail.com> wrote:
>>
>> > Hello everyone,
>> >
>> > I have a strange problem. In minimization step, if I set restrainmask to
>> > cover the whole protein, min.out is then empty. However, if I set it to
>> > cover partial of the protein, min.out looks ok. I couldn't figure out
>> why.
>> > Did someone ever have similar problem?
>> >
>> >
>> > Thanks!
>> >
>> >
>> > Xue
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>> >
>>
>>
>>
>> --
>> Jason M. Swails
>> Quantum Theory Project,
>> University of Florida
>> Ph.D. Graduate Student
>> 352-392-4032
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
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- application/octet-stream attachment: pla2.crd
- application/octet-stream attachment: pla2.top
Received on Sat Sep 18 2010 - 19:30:09 PDT
