The charges should be derived in an iterative way given the assumed
polarization model, and other parameters needs to be assigned.
Unfortunately, I don't what the NHE residue is?
Piotr
> Yes, I know in ff02pol there is not NHE residue, but I want to know how to
> deal with the NHE residue in ff02pol?
> Thank you
>
>
>
>> Hi,
>>
>> You are getting that error because there is no NHE residue in
>> all_aminoct02.lib, the library file for ff02 C-terminal residues.
>> These files are located in $AMBERHOME/dat/leap/lib if you want to see
>> which residues are available and which are not.
>>
>> Best,
>>
>> Paul
>>
>>
>> On Jul 13, 2010, at 7:49 AM, llduan.itcs.ecnu.edu.cn wrote:
>>
>>>> Dear amber committee
>>>> I am using the ff02 polarizable force field, why I cannot load the
>>>> NHE
>>> residue? My leapin is following
>>>
>>> source leaprc.ff02pol.r1
>>>
>>> set default PBradii mbondi2
>>> pep = sequence {NSER TRP THR TRP GLU ASN GLY LYS TRP THR TRP LYS
>>> NHE }
>>> savepdb pep peptide_linear.pdb
>>> saveamberparmpol pep pep.top pep.crd
>>> quit
>>>
>>>
>>> but the error is :sequence: Illegal UNIT named: NHE
>>>
>>>
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>>
>>
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>
>
>
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Received on Thu Jul 15 2010 - 15:00:03 PDT
