[gmx-users] Re[2]: how many water molecule used to run MD?

Vitaly Chaban chaban at univer.kharkov.ua
Mon Sep 22 10:06:16 CEST 2008

CYL> Would you please explain "the short-range potential saturated"?

Usually it is the same as Lennard-Jones potential. The each side of
your box must be two times larger (see also about cut-off) than the
distance where the value of the short-range potential is (very close to) zero.

In fluids, this value is from 1.0 nm to 1.4 nm, for water it's even less.
See force field specifications for the exact models you use.

CYL> What is the short-range potential?
CYL> Also, how to measure the short-range potential?

CYL> Thank you
CYL> Lin

CYL> On 9/22/08, Vitaly Chaban <chaban at univer.kharkov.ua> wrote:
>> > Hi
>>  > how many water molecules used to run MD?
>>  >
>>  > what is the criteria for this?
>> So many to make your short-range potential saturated.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban
tel.: +38-097-8259698

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