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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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
> --
> -------------------------
> 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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Received on Sat Mar 02 2013 - 01:30:03 PST
