Best to copy/paste the contents of .in-type files.
I would ask the person who sent the file if they can send an intact one.
For sin.prepin, 'desc SIN' in leap to see what was loaded.
Bill
On 7/2/17 2:23 PM, Rana Rehan Khalid wrote:
> i read the paper who working on similar protein that consis of heme -----02
> then i contact to that person he send me this
>
> On Sun, Jul 2, 2017 at 5:20 PM, Rana Rehan Khalid <rrkhalid.umich.edu>
> wrote:
>
>> Ross i am trying to load the prepin file in xleap i choose the file from
>> leap tutorial sin.prepin
>>
>> loadamberprep sin.prepin
>> it give
>> loading ./sin.prepin
>> then i
>> list
>> it only show
>> SIN
>> no other content of file load is it the problem of xleap?? that it not
>> loading the file
>>
>>
>> On Sun, Jul 2, 2017 at 4:55 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>>
>>> Use an atom name from the atom names in your molecule. Evidently 'FE'
>>> isn't among them.
>>>
>>> Bill
>>>
>>>
>>> On 7/2/17 1:53 PM, Rana Rehan Khalid wrote:
>>>> hello everyone i have prep file for heme when i try to produce the
>>> parm
>>>> file from heme prep file with this command
>>>>
>>>> parmchk -i argn.in -f prepi -o sin.frcmod
>>>>
>>>> this error come
>>>>
>>>> FE in the LOOP section is not a valid atom name
>>>>
>>>> kindly guide what can i do. thanks
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>>
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Received on Sun Jul 02 2017 - 15:00:02 PDT
