Re: Re: [AMBER] error when doing MMPBSA

From: pxq <pangxueqintea.yahoo.com.cn>
Date: Sun, 21 Mar 2010 22:52:29 +0800

Hi,Jason,

   It is true I calculate it in the same folder. And I am trying to do it in new one.

Thanks for your replay

Best wishes.

xueqin


        

======= 2010-03-21 22:43:45 您在来信中写道:=======

>Hello,
>
>2010/3/21 pxq <pangxueqintea.yahoo.com.cn>:
>> Hello everyone,
>>
>> When doing MMPBSA for pb-sa calculation I all way get the error reports:"No data for 0+2 MM BOND 200"
>>
>> And this time I tried the patched MMPBSA from Mengjuei Hsieh and further split my dcd into two parts, snapshots for 1-50 and 51-100. It is ok when calculate the 51-100 snapshots, but get the following error report when calculate the 1-50 ones.
>
>Did you try doing these simulations in the same folder? If so, I'm
>pretty sure that mm_pbsa.pl appends data to existing files which can
>cause this kind of error sometimes. Make sure you remove all files
>that mm_pbsa.pl writes to before trying to run again.
>
>
>Good luck,
>Jason
>
>>
>> The errors are:
>> No data for 0+2 MM BOND 300
>> No data for 0+2 MM BOND 250
>>
>> So, do you have any suggestions on this problem? Thanks so much for your kind help
>>
>> Xueqin
>>
>> ===========================================================================
>> Pang Xueqin
>> State Key Laboratory of Molecular Reaction Dynamics
>> Dalian Institute of Chemical Physics
>> Chinese Academy of Sciences.
>> Tel: 0411-84379352 Fax: 0411-84675584
>> ===========================================================================
>>
>>
>>
>>
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>
>
>
>--
>---------------------------------------
>Jason M. Swails
>Quantum Theory Project,
>University of Florida
>Ph.D. Graduate Student
>352-392-4032
>
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= = = = = = = = = = = = = = = = = = = =
                        

        致
礼!
 
                                 
        pxq
        pangxueqintea.yahoo.com.cn
          2010-03-21

嗃i'櫒ド╤∈&

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Received on Sun Mar 21 2010 - 08:00:04 PDT
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