[gmx-users] spc.itp file and flexspc.itp
jalemkul at vt.edu
Mon Jun 4 14:02:53 CEST 2018
On 6/4/18 6:13 AM, Anjana Jayasinghe wrote:
> Dear Gromacs Users,
> Is there any difference in the simulation, if we define the spc.itp as,
> | #ifdef FLEX_SPC |
> | | #include "flexspc.itp" |
> | | #else |
> | | #include "spc.itp" |
> | | #endif |
> instead of using the single line #include "spc.itp" ?
> Can anyone help me to understand the difference?
Have you looked at the contents of flexspc.itp? You'll note that it has
no functional content as this was an old way of defining flexible water.
Don't do what you have shown above. If you want flexible water, use
"define = -DFLEXIBLE" and the normal spc.itp in your topology. Again,
inspect that file's contents to understand what it is doing.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users