Problem with Packmol packing

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

i gave input to Packmol to pack 556 DETDA and 1112 Epon (double the number of Detda). It is packing like 556 Detda at a time and then 1112 Epon respectively. But I want to pack one detda and two Epon respectively (556 times).
So, can you please let me know how to give my input file to packmol.

Thanks in advance

Ashok Kumar Bevara.

2

Hi,

i gave input to Packmol to pack 556 DETDA and 1112 Epon (double the number
of Detda). It is packing like 556 Detda at a time and then 1112 Epon
respectively. But I want to pack one detda and two Epon respectively (556
times).
So, can you please let me know how to give my input file to packmol.​

please choose your forum wisely and you have much better chance to get a
helpful answer. this is a mailing list about LAMMPS and not packmol and
your question (i don't know much about packmol) sounds *very* much like a
particularly packmol related question.

thanks,
​ axel.​

3

Mr Axel,

I,m unable to figure out the solution for this problem. I hope someone
of lammps-users can help me with this.

Thanks,

Ashok Kumar Bevara

4

Mr Axel,

I,m unable to figure out the solution for this problem. I hope someone
of lammps-users can help me with this.

why? ​if you are unable to fix a problem with your car, do you go to a
veterinarian?​

5

Hi Ashok

Either you can use VMD tcl script for your packing or make one single combined pdb (one DETDA and two Epon) using vmd tcl script and then use this combined pdb for packmol input.