Dear Gmx users:<br>I am a new user and I have some questions<br>Somebody could say me what it means the index at atoms in the
ffoplsaabon.itp file (a fragment of file<br>is gave bellow). <br>Some are obvious (OH, is oxygen bonden to
hydrogen and HO is a hydrogen bonded to oxygen) <br>but definitively I dont know
what type of bond makes the carbon atoms like C_2, C_3 or C *.<br>I cant find this issue at manual so forgive me for the basic question.<br><br>Thank you<br>eef<br><br>; Some esoteric OPLS atomtypes are not freely available (or depreciated).
<br>; Interaction types involving these have been commented out.<br><br>[ bondtypes ]<br>; i j func b0 kb<br> OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98<br> OW LP 1
0.01750 753120.0 ; -idem-<br> C* HC 1 0.10800 284512.0 ;<br> C C3 1 0.15220 265265.6 ; END<br> C_2 C3 1 0.15220 265265.6 ; END<br> C_3 C3 1 0.15220
265265.6 ; END<br> C CA 1 0.14900 334720.0 ; wlj 8/97<br> C_2 CA 1 0.14900 334720.0 ; wlj 8/97<br> C_3 CA 1 0.14900 334720.0 ; wlj 8/97<br> C CB 1 0.14190 374049.6
; GUA<br> C_2 CB 1 0.14190 374049.6 ; GUA<br> C_3 CB 1 0.14190 374049.6 ; GUA<br> C CM 1 0.14440 343088.0 ; THY<br> C_2 CM 1 0.14440 343088.0 ; THY<br> C_3 CM 1
0.14440 343088.0 ; THY<br> C CS 1 0.14900 334720.0 ;<br> C_2 CS 1 0.14900 334720.0 ;<br> C_3 CS 1 0.14900 334720.0 ;<br> C CT 1 0.15220 265265.6 ;<br> C_2 CT 1
0.15220 265265.6 ;<br> C_3 CT 1 0.15220 265265.6 ;<br> C CT_2 1 0.15220 265265.6 ; AA Calpha<br> C_3 CT_2 1 0.15220 265265.6 ; AA C-term<br> NO ON 1 0.12250 460240.0
; wlj nitro<br> CS CW 1 0.13670 456892.8 ; wj/nm<br> CS CS 1 0.14240 392459.2 ; -idem-<br> CS CB 1 0.14240 392459.2 ; -idem-<br> CS HA 1 0.10800 307105.6 ; -idem-
<br> CU NB 1 0.13200 343088.0 ; -idem-<br> CU CA 1 0.14210 392459.2 ; -idem-<br> CU HA 1 0.10800 307105.6 ; -idem-<br> NA NB 1 0.13490 334720.0 ; -idem-<br> OS NB 1
0.13990 386601.6 ; -idem-<br> OS CR 1 0.13570 386601.6 ; -idem-<br> C3 C3 1 0.15260 217568.0 ; Ethane<br> C! C! 1 0.14600 322168.0 ; wlj<br> C! CS 1 0.14600
322168.0 ; wlj<br><br><br>______________________________________<br> Eudes Eterno Fileti<br> Centro de Ciência Naturais e Humanas<br> Universidade Federal do ABC
<br> Rua Santa Adélia, 166<br> CEP 09210-170<br> skype: eefileti