Re: [gmx-users] r_list and r_coulomb values while using PME

2007-09-01 Thread David van der Spoel
, therefore in some cases twin range can be defended. -Original Message- From: David van der Spoel <[EMAIL PROTECTED]> To: Discussion list for GROMACS users Date: Sat, 01 Sep 2007 14:48:03 +0200 Subject: Re: [gmx-users] r_list and r_coulomb values while using PME OZGE ENGIN wrote

Re: Re: [gmx-users] r_list and r_coulomb values while using PME

2007-09-01 Thread OZGE ENGIN
ubject: Re: [gmx-users] r_list and r_coulomb values while using PME OZGE ENGIN wrote: > 'The force is not the derivative of the potential', is it due to the types of > calculations performed in PME, using of FFT for reciprocal sum? Because it > does not matter while using reacti

Re: [gmx-users] r_list and r_coulomb values while using PME

2007-09-01 Thread David van der Spoel
-Original Message- From: David van der Spoel <[EMAIL PROTECTED]> To: Discussion list for GROMACS users Date: Sat, 01 Sep 2007 13:37:05 +0200 Subject: Re: [gmx-users] r_list and r_coulomb values while using PME OZGE ENGIN wrote: Hi all, I can not understand why it is required to take sa

Re: Re: [gmx-users] r_list and r_coulomb values while using PME

2007-09-01 Thread OZGE ENGIN
ntion! Oz. -Original Message- From: David van der Spoel <[EMAIL PROTECTED]> To: Discussion list for GROMACS users Date: Sat, 01 Sep 2007 13:37:05 +0200 Subject: Re: [gmx-users] r_list and r_coulomb values while using PME OZGE ENGIN wrote: > Hi all, > > I can not underst

Re: [gmx-users] r_list and r_coulomb values while using PME

2007-09-01 Thread David van der Spoel
OZGE ENGIN wrote: Hi all, I can not understand why it is required to take same values for both r_list and r_coulomb parameters when using PME for calculation of electrostatic interactions? I read archieve, and gromacs manual. In archieve, similar question had been posted, but not replied ye