[gmx-users] Different charges in ffnonbonded.itp and aminoacids.rtp files.

[Dawid das]

Very well. Thank you!

2016-03-06 17:25 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 3/6/16 11:17 AM, Dawid das wrote:
>
>> Dear Gromacs Experts,
>>
>> Why for some atomtypes the charges are different in ffnonbonded.itp and
>> aminoacids.rtp files?
>> For instance
>> for         CD1     CA      0.035   8
>> from TRP residue the charge for CA type residue is actually -0.115
>> Does it mean that van der Waals parameters for this CD1 atom of Trp will
>> be
>> used as for
>> the CA atom, but the charge will be 0.035 not -0.115?
>>
>>
> The charges in ffnonbonded.itp are not used for anything.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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