[gmx-users] Meaning of CT, C_2, C_3 in ffoplsaabon.itp

JMandumpal jesbman at rediffmail.com
Mon Jun 23 09:38:39 CEST 2008

Dear Gayen,

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 :
>>--- 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
>>>Hello Al,
>>>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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