[gmx-users] Meaning of CT, C_2, C_3 in ffoplsaabon.itp
jesbman at rediffmail.com
Mon Jun 23 09:38:39 CEST 2008
It stands for different atom types of the same element.
For instance, in all atom OPLS parameter model for acetone, following atom types are being used.
CT, 0_2, C_2 and HC for methyl carbons, keto oxygen, carbonyl carbon and methyl hydrogens respectively. Indeed, CT( for methyl Carbon) and C_2 (for keto carbon) have to be specific, especially when bond angle, length and dihedral ( in the parameter file ) are mentioned.
Hope this helps.
On Mon, 23 Jun 2008 Mark Abraham wrote :
>ANINDITA GAYEN wrote:
>>--- On Mon, 23/6/08, ANINDITA GAYEN <aninditagayen at yahoo.co.in> wrote:
>>> From: ANINDITA GAYEN <aninditagayen at yahoo.co.in>
>>>Subject: To: gmx-users at gromacs.org
>>>Date: Monday, 23 June, 2008, 11:47 AM
>>>Can someone tell me what is the meaning of CT, CT_2, C_3,
>>>C_2 etc atomtypes defined in the ffoplsaabon.itp? I have
>>>not found it in the manual.
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