[gmx-users] .n2t file for the CHARMM forcefield

[Justin Lemkul]

On 10/10/12 11:27 PM, Elie M wrote:
>
> Understandable. I meant the content of the .n2t file itself ; will it contain the same info as the OPLSAA with just changes in values according to the CHARMM field?

Yes.  File formats are always the same.

-Justin

> Thank you
> Elie
>
>> Date: Wed, 10 Oct 2012 23:13:34 -0400
>> From: jalemkul at vt.edu
>> To: gmx-users at gromacs.org
>> Subject: Re: [gmx-users] .n2t file for the CHARMM forcefield
>>
>>
>>
>> On 10/10/12 11:11 PM, Elie M wrote:
>>>
>>> Ok. This means that I have to form the .n2t file for the CHARMM field as it is required by x2top. For the OPLSAA field the format was:
>>> "C    opls_157    0.000	12.011	4    H 0.108   H 0.108   H 0.108   C 0.150C    opls_158    0.000  12.011	4    H 0.108   H 0.108   C 0.150   C 0.150............"
>>> How does this become in CHARMM? Shall we keep the atom names and change the oplsaa into atom types like CE1, CD,.....and keep the rest fixed?
>>>
>>
>> The charges will be different and perhaps the bond lengths will be different.
>>
>> -Justin
>>
>> --
>> ========================================
>>
>> Justin A. Lemkul, Ph.D.
>> Research Scientist
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
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-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================