It looks suspicious - why do the numbers jump at the beginning? And line
19 references 16,14.12 which do not exist.
hemo libre
heme_all.db3
HEM INT 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 0 0 0.0000 0.0000 0.0000 0.0
2 DUMM DU M 1 0 0 1.0000 0.0000 0.0000 0.0
3 DUMM DU M 2 1 0 1.0000 90.0000 0.0000 0.0
19 FO FO M 16 14 12 1.0000 90.0000 0.0000 0.362
20 NA NP S 19 16 14 2.0800 98.0000 90.0000 -0.1
21 C1A CC S 20 19 16 1.3800 125.4000 90.0000 -0.04
Where did you get the file from? Are you sure it is intact?
Bill
On 7/2/17 1:58 PM, Rana Rehan Khalid wrote:
> here is the file sir can you see it
>
> 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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Received on Sun Jul 02 2017 - 14:30:03 PDT
