Do any of the atom types in your frcmod file have more than 2 letters in
them?
On Sat, Mar 2, 2013 at 4:03 AM, Kshatresh Dutta Dubey
<kshatresh.gmail.com>wrote:
> Hi Daniel
>
> Thanks for your reply. I am using Amber Tool 1.5, i.e amber 11. I used
> folowing commands for antechamber-
> antechamber -i input.gout -fi gout -o output.prepin -fo prepi -c resp -s 2
> -j both -at amber -rn AS
> parmchk -i output.prepin -f prepi -o output.frcmod
>
> and following commands for Leap section
> tleap
> >source leaprc.ff10
> >source leaprc.gaff
> >loadamberprep output.prepin
> Loading Prep file: ./output.prpin
> >loadamberparams output.frcmod
> Loading parameters: ./output.frcmod
> Reading force field modification type file (frcmod)
> Reading title:
> remark goes here
> !FATAL ERROR----------------------------------------
> !FATAL: In file [varArray.c], line 182
> !FATAL: Message: Realloc: Cannot allocate memory!
> !ABORTING.
>
> Thanks in adavance
> kshatresh
>
>
> On Fri, Mar 1, 2013 at 8:14 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> > Hi,
> >
> > Could you list the exact commands you used and the output (including
> > any error messages) that it produced? Also, what version of AmberTools
> > are you using, and have all bugfixes been applied?
> >
> > -Dan
> >
> > On Fri, Mar 1, 2013 at 6:28 AM, Kshatresh Dutta Dubey
> > <kshatresh.gmail.com> wrote:
> > > Dear All,
> > >
> > > I have to simulate Arsenite, As(OH)3, using Amber. I optimized the
> > > structure using Gaussian and calculated ESP fitting. I successfully
> > > generated the prepin and frcmod files using antechamber and resp
> > procedure.
> > > Unfortunately, I am unable to generate corresponding topology and
> > > coordinate file using Leap. During the process, leap accepts prepin
> file
> > > but the it is unable to load corresponding frcmod file.
> > > Please help me to solve this issue.
> > > Thanks in advance
> > >
> > > Kshatresh
> > > _______________________________________________
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> >
> >
> >
> > --
> > -------------------------
> > Daniel R. Roe, PhD
> > Department of Medicinal Chemistry
> > University of Utah
> > 30 South 2000 East, Room 201
> > Salt Lake City, UT 84112-5820
> > http://home.chpc.utah.edu/~cheatham/
> > (801) 587-9652
> > (801) 585-9119 (Fax)
> >
> > _______________________________________________
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> >
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sat Mar 02 2013 - 10:30:02 PST
