Dear Sangita Kachhap,
get F-90.tar.bz2
tar jxvf F-90.tar.bz2
cd F-90
perl -p -i.old -e 's/\#\#\!\# //g' script1.ff
grep -v "to be replaced by the correct tripos" script1.ff > script1-new.ff
tleap -f script1-new.ff
regards, Francois
See also in case you want to generate the prmtop/prmcrd files:
perl -p -i.old -e 's/\#\#\#\#\#\# //g' script1.ff
or may be adapt it:
perl -p -i.old -e 's/\#\#\#\#\#\# //g' script1-new.ff
> I have already done these (subsitution of #)got the same error:
>
>> ########## Activate the 89 lines below: perl -p -i.old -e
>> 's/\#\#\!\# //g'
> script1.ff
>> POP = loadmol2 ./tripos1.mol2
> Could not open file ./tripos1.mol2: No such file or directory
>
> I think directory from where I am running working should have
> tripos.mol2 file
> fore adenosine, triphosphate.
>
> Am I right? If it is so then from where I can get these tripos.mol2 file for
> adenosine and triphosphate or I am interpreting something wrong.
> Please help me to get ride of these confusion.
>
>
>
>
>> Dear Sangita Kachhap,
>>
>>> I have not able run this command
>>>
>>> Shall I use link you have given in command line:
>>> xleap -f
>>> http://q4md-forcefieldtools.org/REDDB/projects/F-90/script1.ff
>>
>> I ask you to excuse me; presenting this command was a bad idea...
>> This is just a project ;-)
>>
>>> or I have to run command:
>>> xleap -f script1.ff
>>
>> Yes this is the command you have to run...
>>
>>> I have tried both fist one didnt run
>>>
>>> When try second, Its showing
>>>
>>>> POP = loadmol2 ./tripos1.mol2
>>> Could not open file ./tripos1.mol2: No such file or directory
>>
>> Read the file script1.ff and you will see the following commands:
>>
>> ########## Activate the 89 lines below: perl -p -i.old -e
>> 's/\#\#\!\# //g' script1.ff
>> ########## Remove the 89 lines below: grep -v "to be replaced by the
>> correct tripos" script1.ff > script1-new.ff
>>
>> these two commands have to be executed so that the mol2 file names
>> generated by R.E.D. corresponds to these stored in R.E.DD.B.
>>
>> then xleap -f script1-new.ff
>>
>> regards, Francois
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Received on Tue Feb 28 2012 - 07:00:03 PST
