[gmx-users] Re:gmx-users digest, Vol 1 #552 - 2 msgs

David van der Spoel spoel at xray.bmc.uu.se
Mon Dec 30 16:38:03 CET 2002

On 29 Dec 2002 pqchen at eyou.com wrote:

>Dear gmx-users:
>  I am now making the topol file of my molecule manually!I can easliy to make
>the atoms,bonds.angels.dihedrals section of the molecular topol file,but when
>it come to pairs i didn't understand how to definition of it(I use the opls-aa
>force field)£¡From the gromacs user manual,I know that opls force field
>calculate the 1-4 interations by scaling.Does it mean the "pairs" section can
>be empty?
yes. for OPLS you don't need to speicfy pairs, and you need nrexcl to be

>  Thank you for any help!
>  Best wish!
>                                                              PeiQuan Chen
>--Îȶ¨¿É¿¿µÄÃâ·Ñµç×ÓÐÅÏä  ÓïÒôÓʼþ  Òƶ¯ÊéÇ©  ÈÕÀú·þÎñ  ÍøÂç´æ´¢...ÒÚÓÊδ¾¡
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