allen-tildesley / corrections

Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017)

Corrections

Corrections to the text of the book Computer Simulation of Liquids, by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017)

Errata

The authors intend to maintain a list of errata and other corrections here. Please feel free to notify us of any mistakes: first check the CONTRIBUTING guidelines, and then raise an "issue" using the Issues tab above. (You will need to be signed into GitHub to do this).

Caveat

This repository is solely intended for correction of errors in the text. We do not intend to get into discussions of molecular simulation techniques and their relative merits, whether mentioned in the book or not, or to give advice on simulations.

corrections's Issues

Possible typo in Equation (4.35)

Hello,

In Equation (4.35) on page 162, I believe the sixth-power component of the potential should have a negative sign before and after the "and."

Berendsen thermostat

Since the 2018 paper by Braun et al has re-emphasised the danger of using the Berendsen thermostat, and the 2022 paper by Petersen and Searles has explicitly shown that this thermostat does not preserve any phase space distribution, we should probably strengthen the statement at the end of section 3.8 to dissuade people from using it.

p 11, l 26.

"It quite possible that a high-frequency vibration..." --> "It is quite possible that a high-frequency vibration..."

Wrong figure reference on p362

On p362 line 6, referring to the shifted-box implementation of Lees-Edwards boundaries, we mistakenly say "(compare Fig. 9.4)". In the 1st edition there was a reference to a figure which we omit in the 2nd edition. It might be simplest to refer the reader instead to Fig. 1.15(b) which shows sheared periodic boundaries.

Acceptance rate of Smart Monte Carlo

On p323 we state that SMC (and FB with the corresponding lambda parameter) approach 100% acceptance ratio quadratically as the step size is reduced. This is the claim made in the paper of Rossky et al (1978). Bart Vorselaars has pointed out in an email that his tests (on a system with quadratic potentials) give a departure from 100% acceptance that varies as the third power of the step size, for small step size.

Our own tests on a variety of interactions, and also the analytical results for the related Hybrid Monte Carlo method, eg Gupta et al, Phys Lett B, 242, 437 (1990), confirm Bart's result. So we should probably correct this statement. We might note that practical simulations are not usually conducted in this asymptotic small-step regime, and the important point is that the departure from 100% acceptance is higher-order than linear in step size (as seen for standard MC), but we should give the correct dependence.

Probably also worth inserting the above reference on p388 where HMC is discussed.

Equation 6.106

Dear authors,
from my point of view it seems like that equation 6.106 dealing with the surface term of a slab like sample is wrong. Instead of 2piV*(qizi)**2 it should be 2pi/V*(qi*zi)**2. Or am I wrong?
Best
Johannes Dürholt

Potential of dipole molecules

Dear Dr. Allen and Tildesley, it looks like there is a typo on p. 36 line 7. As far as I know v(r) ~ r^(-3) for dipole-dipole interactions. This has not been mentioned in the latest errata. --Bian

p229

(6.43) denominator seems 1 more bracket?

Typo in Appendix E

Hello,

I believe there is a small typo on page 510 (section E.2). The sentence beginning "Note that this excludes the possibility . . . " should reference the values of ξ_i, not X_i.

Equations 3.49

Hi,

When trying to derive equations 3.49a and 3.49b (p.116), I think I have found 2 typos in them. In fact, they are different from equations 3.59 (p.94) of the first edition.

In short:
(3.49a) m_2^(-2) -> m_2^(-1)
(3.49b) m_3^(-2) -> m_3^(-1)

Thank you very much!

Andersen thermostat with constraints

On p131 we state that "It is relatively straightforward to combine (the Andersen thermostat) with constraint algorithms", referring to the paper of Ryckaert and Ciccotti (1986). It was intended to also refer to Peters et al, J Chem Theor Comput, 10, 4208 (2014) with a caveat, but this seems not to have been included. We should insert this, as it is a pitfall that may trap some people.