[gmx-users] rvdw parameters

Shrivastava, Indira (NCI) shrivasi at mail.nih.gov
Tue Aug 13 19:55:32 CEST 2002

 Hi All,
 I have two simulations of a protein in different slabs:  
 one is in an octane slab and other is in a POPE bilayer.
 The electrostatic calculations in both the simulations were done by
 the CUTOFF method, with rcoulomb of 1.8.   
 But for the octane slab,I used rvdw of 1.0 and for the POPE bilayer, rvdw
was 1.4
Can I compare the protein structural characteristcs of these
 two simulations? Or would it not be right? 

Also, does anyone know what are the 'ideal' parameters for rcoulomb and rvdw

for simulations where electrostatics is computed using the PME method? 


best wishes 

Indira Shrivastava                            		            
Building 12B, Room B109
MSC 5677    						            
MD 20892 5677 	
 Ph: 301-496-2394
 Fax: 301-402-4724
  e-mail:  shrivasi at mail.nih.gov 

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