[gmx-users] invalid line
Mark.Abraham at anu.edu.au
Tue Apr 5 23:18:10 CEST 2011
On 6/04/2011 4:30 AM, sarah k wrote:
> dear gromacs users,
> I'm solvating my protein in nitrogen box. I have changed my
> spc216.gro, spc.itp and spce.itp files.
Don't. In the last 48 hours, I posted a procedure that used genconf to
make a box of solvent of a given density.
> I face the following error.
> How can I fix it?
> invalid line in /usr/share/gromacs/top/spc216.gro for atom 407:
Definitely do not modify your installed GROMACS files. Copy things to
your working directory and change them there. Otherwise, some poor
person later who uses spc216.gro will have some inexplicable problem and
post here and nobody will have any idea what could be wrong. genbox lets
you use any file of solvent you specify - see genbox -h.
Use spc.itp as a model for the .itp file, but again, copy the file,
rename it and then change the contents.
> 0.41200 0.41200 0.41200
> thanks in advance.
> Best regards,
> Fatemeh Keshavarz
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