On 08/28/2013 07:25 PM, Justin Lemkul wrote:
Looks normal, so without context of how it is #included, there's not
much to diagnose here.
here is my #include in topol.top file:
; Include Position restraint file
#ifdef POSRES
#include "restrain.itp"
#endif
I first generate restrain for all the protein CA by genrest command,
after that I delete the atoms which I don't want to restrain from output
restrain.itp. Probably that's the problem? Maybe I should set the
unwanted restrain atoms into 0 force constant instead of delete them
from restrain.itp file?
thx a lot
Albert
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
