VMD-L Mailing List
From: Mihaela Drenscko (quo.physics_at_gmail.com)
Date: Sun Nov 23 2014 - 17:06:34 CST
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Hello,
I am using topotools to merge two parts, one PS and one solvent. This is
how the psf of PS looks like before merge:
1 PS 1 PSH CG CG2R61 0.000000 12.0110 0
2 PS 1 PSH CD1 CG2R61 -0.115000 12.0110 0
3 PS 1 PSH HD1 HGR61 0.115000 1.0080 0
4 PS 1 PSH CD2 CG2R61 -0.115000 12.0110 0
5 PS 1 PSH HD2 HGR61 0.115000 1.0080 0
6 PS 1 PSH CE1 CG2R61 -0.115000 12.0110 0
After merge, atom types are truncated, thus:
1 PS 1 PSH CG CG2R 1.000000 12.0107 0
2 PS 1 PSH CD1 CG2R 1.000000 12.0107 0
3 PS 1 PSH HD1 HGR6 0.115000 1.0079 0
4 PS 1 PSH CD2 CG2R 1.000000 12.0107 0
5 PS 1 PSH HD2 HGR6 0.115000 1.0079 0
6 PS 1 PSH CE1 CG2R 1.000000 12.0107 0
What can I do to keep the atom types the same as before merging?
Thank you,
Mihaela
- Next message: sunyeping: "velocity or force of water molecules"
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- Next in thread: Josh Vermaas: "Re: truncated atom types after merge"
- Reply: Josh Vermaas: "Re: truncated atom types after merge"
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