Re: [gmx-users] barostat for gases

2011-11-09 Thread Dr. Vitaly V. Chaban
Looks generally reasonable. Thanks! - Vitaly On Tue, Nov 8, 2011 at 12:20 PM, Krzysztof Kuczera wrote: > The ideal gas result is -(1/V)(dV/dp)_T = 1/p  , so I suppose the value > should be = 1.0  bar-1 > under standard conditions > Krzysztof > > On 11/8/11 10:51 AM, Dr. Vitaly V. Chaban wrote:

Re: [gmx-users] barostat for gases

2011-11-08 Thread Krzysztof Kuczera
The ideal gas result is -(1/V)(dV/dp)_T = 1/p , so I suppose the value should be = 1.0 bar-1 under standard conditions Krzysztof On 11/8/11 10:51 AM, Dr. Vitaly V. Chaban wrote: Could anybody please suggest a convenient compressibility value for MD boxes of gases (at normal conditions)? Than

[gmx-users] barostat for gases

2011-11-08 Thread Dr. Vitaly V. Chaban
Could anybody please suggest a convenient compressibility value for MD boxes of gases (at normal conditions)? Thanks. -- Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. Univ. Rochester, Rochester, New York 14627-0216 THE UNITED STATES OF AMERICA -- gmx-users mailing listgmx-users@grom