Re: Re: [AMBER] problem with frcmod parameter

From: pxq <pangxueqintea.yahoo.com.cn>
Date: Sat, 3 Apr 2010 10:10:02 +0800

Bill Ross,

     I am so sorry to say that I do compare two different parameters. Sorry for taking your time.

     And sorry to Case.

Thanks for your kind help again.

Xueqin

        

======= 2010-04-03 01:03:37 艇壓栖佚嶄亟祇=======

>> When running parmchk to get .frcmod of my .prep, I have got two IMPROPERs,
>> c2-c3-nh-hn 1.1 180.0 2.0 Using default valu
>e
>> c2-c2-na-n2 1.1 180.0 2.0 Using default valu
>e
>>
>> which is different from gaff.dat:
>> X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230
>> X -c2-na-X 4 2.500 180.000 2.000
>
>Are you sure you are comparing impropers to impropers? The different
>format of the lines makes me wonder.
>
>Bill
>
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= = = = = = = = = = = = = = = = = = = =
                        

        崑

 
                                 
        pxq
        pangxueqintea.yahoo.com.cn
          2010-04-03

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Received on Fri Apr 02 2010 - 19:30:02 PDT
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