ÔÚ2009-10-26£¬"Carlos Simmerling" <carlos.simmerling.gmail.com> дµÀ£º
>is that "NMR DIDISTANTENT.FILE" in the input? I think you want to put the
>restraint into a separate file, the one called dis.RST.
>are you following a tutorial or sample file?
>
>2009/10/25 xuemeiwang1103 <xuemeiwang1103.163.com>
>
>> Hi,
>> I want constrain a distance in my system, but when I ran the input file,
>> there are some errors in my output file. here is my input file:
>> &cntrl
>> imin=1,maxcyc=10000,ncyc=2000,
>> ntb=1,igb=0,ntr=1,
>> cut=8.0,
>> ntpr=100,
>> nmropt=1,
>> &end
>> &wt type='REST',istep1=1,istep2=10000,
>> value1=1.0,
>> value2=1.0,&end
>> &wt type='END'/
>> LISTOUT=RST.OUT
>> DISANG=dis.RST
>> NMR DISTANTENT.FILE
>> &rst iat= 9292, 7786, r1= 1.5, r2= 2.5, r3 = 3.0, r4 = 5.0, rk2=10.0,
>> rk3=10.0, ir6=1, /
>> &ENd
>> and here is errors in my out put file:
>> 5. REFERENCE ATOM COORDINATES
>>
>>
>> ----- READING GROUP 1; TITLE:
>> NMR DISTANTENT.FILE
>>
>> rfree: Error decoding variable 1 3 from:
>> &rst
>> this indicates that your input contains
>>
>> incorrect information
>>
>> field 1 was supposed to
>> have a (1=character, 2=integer, 3=decimal) value
>>
>> I hope that someone can help me to deal with this trouble, thank you!!!
>>
>>
>>
>>
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Hello Dr.Calors:
Thank you for your papid reply ! There is a seperate dis.RST file . The error seems my input is in wrong form,and was not calculated at all.The Dr.Ross advised me in ASCII code ,I did't comprehend it fully ,is it so complex to do a distance restraint?
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Received on Mon Oct 26 2009 - 01:00:02 PDT
