Vsite1 expected function value

User discussions
1

GROMACS version: 2022.3
GROMACS modification: No
Hello,
The documentation for virtual sites that are coincident with another atom (directive [ virtual_sites1] ) states that the value for the funct is 0 as seen in Table 14 . But the example of its use, given elsewhere in the documentation, shows a value of 1

So say I have site 50 on ai 20, should the directive look like

[ virtual_sites1]
50 20 0

OR
50 20 1
?
Thanks.

2

grompp won’t accept ‘0’ but will accept ‘1’.

3

That is a typo in the manual. All GROMACS function types should be >=1.

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