Hi!
I was wondering if there is any clear way to create position restraints for
ions. I am using:
*g_select -s rna_ions.gro -n index.ndx -on rna_ion.ndx -select 'group
non-Water'* - to create an index for my RNA and Ions;
and:
*genrestr -f rna_ions.gro -n rna_ion.ndx -o rna_ion.itp -fc 800
On 4/14/15 1:48 PM, Marcelo Depólo wrote:
Hi!
I was wondering if there is any clear way to create position restraints for
ions. I am using:
*g_select -s rna_ions.gro -n index.ndx -on rna_ion.ndx -select 'group
non-Water'* - to create an index for my RNA and Ions;
and:
*genrestr -f
*Fatal error:[ file rna_ion.itp, line 1753 ]:Atom index (90849) in
position_restraints out of bounds (1-1748).This probably means that you
have inserted topology section position_restraintsin a part belonging
to
a different molecule than you intended to.In that case move the
2015-04-14 14:54 GMT-03:00 Justin Lemkul jalem...@vt.edu:
On 4/14/15 1:48 PM, Marcelo Depólo wrote:
Hi!
I was wondering if there is any clear way to create position restraints
for
ions. I am using:
*g_select -s rna_ions.gro -n index.ndx -on rna_ion.ndx -select 'group
non-Water'* - to
On 4/14/15 3:25 PM, Marcelo Depólo wrote:
*Fatal error:[ file rna_ion.itp, line 1753 ]:Atom index (90849) in
position_restraints out of bounds (1-1748).This probably means that you
have inserted topology section position_restraintsin a part belonging
to
a different molecule than you intended
2015-04-14 17:26 GMT-03:00 Justin Lemkul jalem...@vt.edu
On 4/14/15 3:25 PM, Marcelo Depólo wrote:
*Fatal error:[ file rna_ion.itp, line 1753 ]:Atom index (90849) in
position_restraints out of bounds (1-1748).This probably means that you
have inserted topology section
On 4/14/15 4:50 PM, Marcelo Depólo wrote:
2015-04-14 17:26 GMT-03:00 Justin Lemkul jalem...@vt.edu
On 4/14/15 3:25 PM, Marcelo Depólo wrote:
*Fatal error:[ file rna_ion.itp, line 1753 ]:Atom index (90849) in
position_restraints out of bounds (1-1748).This probably means that you
have
