[gmx-users] RE: about itp file making
vvchaban at gmail.com
Thu Jul 3 15:16:10 CEST 2008
> This is first time that I am sending mail so I do not know the where I
> have to send for proper answer of my question. To make .itp file of a sugar
> molecule, what should be the gromacs force field (96/opls)?
It's not critical what force field to use for making the own .itp of
any molecule. You may specify all parameters in .itp starting from the
[atomtypes]. It's even better for a novice because in that way you see all used parameters
at the same place.
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
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